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_4513204
_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                 91.341(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5672(6)
_cell_length_b                   14.5638(13)
_cell_length_c                   8.2949(8)
_cell_measurement_reflns_used    2290
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2000
_cell_measurement_theta_min      3.8740
_cell_volume                     793.14(13)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0971
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.424
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.423
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.3402
_reflns_number_gt                1782
_reflns_number_total             2144
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {08635388-81f3-4b62-a05b-363ff752b77c}
_cod_data_source_file            cg5b00515_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 4513203--4513205.cif.'
_cod_database_code               4513204