Racemic Triarylmethanol Derivative Crystallizes as a Chiral Crystal Structure with Enantiomeric Disorder, in the Sohncke Space GroupP21
Chulvi, Katherine; Costero, Ana M.; Ochando, Luis E.; Gaviña, Pablo; Crystal Growth & Design 15 (2015) 3452–; doi:10.1021/acs.cgd.5b00515

data_4513205
_publ_section_title
;
 Racemic Triarylmethanol Derivative Crystallizes as a Chiral Crystal
 Structure with Enantiomeric Disorder, in the Sohncke Space GroupP21
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3452
_journal_paper_doi               10.1021/acs.cgd.5b00515
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C19 H19 N O S'
_chemical_formula_sum            'C19 H19 N O S'
_chemical_formula_weight         309.41
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.506(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5739(6)
_cell_length_b                   14.5868(12)
_cell_length_c                   8.3126(7)
_cell_measurement_reflns_used    1837
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.9480
_cell_measurement_theta_min      3.7010
_cell_volume                     796.84(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Sapphire3'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2972
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.9739
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2083
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                1995
_reflns_number_total             2083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00515_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 4513203--4513205.cif.'
_cod_database_code               4513205