A Route to Carbasugar Analogues - Jonathan Clayden - The ...
A Route to Carbasugar Analogues - Jonathan Clayden - The ... A Route to Carbasugar Analogues - Jonathan Clayden - The ...
Final R indices [I>2sigma(I)] R1 = 0.0574, wR2 = 0.0998 R indices (all data) R1 = 0.1426, wR2 = 0.1223 Absolute structure parameter 0(10) Largest diff. peak and hole 0.242 and -0.242 e.A^-3 _audit_creation_method SHELXL-97 _chemical_name_systematic _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H29 N O3' _chemical_formula_weight 391.49 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.8190(18) _cell_length_b 10.875(3) _cell_length_c 12.833(3) _cell_angle_alpha 88.315(4) _cell_angle_beta 83.873(5) _cell_angle_gamma 85.179(4) 307
_cell_volume 1080.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 540 _cell_measurement_theta_min 2.4375 _cell_measurement_theta_max 19.2385 _exptl_crystal_description block _exptl_crystal_colour white _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.203 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 420 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9694 _exptl_absorpt_correction_T_max 0.9953 _exptl_absorpt_process_details ? _exptl_special_details _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6697 _diffrn_reflns_av_R_equivalents 0.0699 _diffrn_reflns_av_sigmaI/netI 0.2619 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 308
- Page 255 and 256: Experimental for chapter 4.1 291 R
- Page 257 and 258: Experimental for chapter 4.1 3H, OB
- Page 259 and 260: Experimental for chapter 4.1 Synthe
- Page 261 and 262: Experimental for chapter 4.1 307 R
- Page 263 and 264: Experimental for chapter 4.2 (1S*,2
- Page 265 and 266: Experimental for chapter 4.2 310 R
- Page 267 and 268: Experimental for chapter 4.2 10.0,
- Page 269 and 270: Experimental for chapter 4.2 cm 3 )
- Page 271 and 272: Experimental for chapter 4.2 Synthe
- Page 273 and 274: Experimental for chapter 4.2 5.7 Re
- Page 275 and 276: 276
- Page 277 and 278: 278
- Page 279 and 280: 280
- Page 281 and 282: 282
- Page 283 and 284: 284
- Page 285 and 286: Absolute structure parameter 1.3(11
- Page 287 and 288: _diffrn_standards_interval_time ? _
- Page 289 and 290: H13 H 0.8405 0.7136 -0.0889 0.026 U
- Page 291 and 292: C4 C5 1.454(2) . ? C5 C6 1.324(2) .
- Page 293 and 294: C24 C23 C22 120.0(2) . . ? C24 C23
- Page 295 and 296: . Compound 102c Ph O N Ph Me 102c O
- Page 297 and 298: _diffrn_standards_interval_time ? _
- Page 299 and 300: H11 H 0.8924 0.9592 0.6829 0.022 Ui
- Page 301 and 302: C2 H2 1.0000 . ? C3 C21 1.506(2) .
- Page 303 and 304: C26 C21 C3 121.41(15) . . ? C23 C22
- Page 305: c. Compound 213 Ph O N Ph Me OH 213
- Page 309 and 310: _refine_ls_number_reflns 4736 _refi
- Page 311 and 312: H25 H 0.7979 0.2335 0.3365 0.028 Ui
- Page 313 and 314: C4 0.025(4) 0.019(4) 0.018(4) 0.001
- Page 315 and 316: loop_ _geom_bond_atom_site_label_1
- Page 317 and 318: C9 C4 C1 107.1(5) . . ? C10 C4 C1 1
- Page 319 and 320: C36 C38 H38A 109.5 . . ? C36 C38 H3
- Page 321 and 322: C29 C30 C36 C37 -90.4(7) . . . . ?
- Page 323 and 324: The structure was solved by the dir
- Page 325 and 326: _reflns_number_total 2447 _reflns_n
- Page 327 and 328: C7 C 1.1671(4) 0.7629(7) 1.2254(4)
- Page 329 and 330: C3 0.015(3) 0.016(3) 0.021(3) -0.00
- Page 331 and 332: C21 H21A 0.9800 . ? C21 H21B 0.9800
- Page 333 and 334: H21A C21 H21C 109.5 . . ? H21B C21
_cell_volume 1080.9(4)<br />
_cell_formula_units_Z 2<br />
_cell_measurement_temperature 100(2)<br />
_cell_measurement_reflns_used 540<br />
_cell_measurement_theta_min 2.4375<br />
_cell_measurement_theta_max 19.2385<br />
_exptl_crystal_description block<br />
_exptl_crystal_colour white<br />
_exptl_crystal_size_max 0.40<br />
_exptl_crystal_size_mid 0.20<br />
_exptl_crystal_size_min 0.06<br />
_exptl_crystal_density_meas 0<br />
_exptl_crystal_density_diffrn 1.203<br />
_exptl_crystal_density_method 'not measured'<br />
_exptl_crystal_F_000 420<br />
_exptl_absorpt_coefficient_mu 0.078<br />
_exptl_absorpt_correction_type none<br />
_exptl_absorpt_correction_T_min 0.9694<br />
_exptl_absorpt_correction_T_max 0.9953<br />
_exptl_absorpt_process_details ?<br />
_exptl_special_details<br />
_diffrn_ambient_temperature 100(2)<br />
_diffrn_radiation_wavelength 0.71073<br />
_diffrn_radiation_type MoK\a<br />
_diffrn_radiation_source 'fine-focus sealed tube'<br />
_diffrn_radiation_monochroma<strong>to</strong>r graphite<br />
_diffrn_measurement_device_type 'CCD area detec<strong>to</strong>r'<br />
_diffrn_measurement_method 'phi and omega scans'<br />
_diffrn_detec<strong>to</strong>r_area_resol_mean ?<br />
_diffrn_standards_number ?<br />
_diffrn_standards_interval_count ?<br />
_diffrn_standards_interval_time ?<br />
_diffrn_standards_decay_% ?<br />
_diffrn_reflns_number 6697<br />
_diffrn_reflns_av_R_equivalents 0.0699<br />
_diffrn_reflns_av_sigmaI/netI 0.2619<br />
_diffrn_reflns_limit_h_min -9<br />
_diffrn_reflns_limit_h_max 10<br />
308
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