Molecular basis for the stability relationships between homochiral and racemic crystals of tazofelone: a spectroscopic, crystallographic, and thermodynamic investigation
Reutzel-Edens, Susan M.; Russell, Victoria A.; Yu, Lian; Journal of the Chemical Society, Perkin Transactions 2  (2000) 913–; doi:10.1039/a909259e

data_7213219
_publ_section_title
;
 Molecular basis for the stability relationships between homochiral and
 racemic crystals of tazofelone: a spectroscopic, crystallographic, and
 thermodynamic investigation
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              913
_journal_paper_doi               10.1039/a909259e
_journal_year                    2000
_chemical_formula_sum            'C18 H27 N O2 S'
_chemical_formula_weight         321.47
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.392(2)
_cell_length_b                   10.962(2)
_cell_length_c                   17.823(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     1829.8(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         56.96
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_diffrn_standards_interval_time  360
_exptl_absorpt_coefficient_mu    1.615
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_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             696
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(11)
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.942
_refine_ls_goodness_of_fit_obs   0.941
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         2617
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_refine_ls_restrained_S_all      0.972
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+1.9985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1571
_refine_ls_wR_factor_obs         0.1413
_reflns_number_observed          2315
_reflns_number_total             2620
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909259esup1.cif
_cod_data_source_block           231696
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+1.9985P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+1.9985P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1829.8(6)
_cod_database_code               7213219
_refine_ls_special_details
; 

;