<i>rac</i>-3-[(Anilino)(naphthalen-2-yl)methyl]thian-4-one
Harms, Klaus; Abaee, M. Saeed; Mojtahedi, Mohammad M.; Mesbah, A. Wahid; Acta Crystallographica Section E 68 (2012) o749–; doi:10.1107/S1600536812005983

data_2233791
_publ_section_title
;
 <i>rac</i>-3-[(Anilino)(naphthalen-2-yl)methyl]thian-4-one
;
_journal_coeditor_code           FJ2509
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o749
_journal_paper_doi               10.1107/S1600536812005983
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H21 N O S'
_chemical_formula_moiety         'C22 H21 N O S'
_chemical_formula_sum            'C22 H21 N O S'
_chemical_formula_weight         347.46
_chemical_name_systematic
;
<i>rac</i>-3-[(Anilino)(naphthalen-2-yl)methyl]thian-4-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.141(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8049(10)
_cell_length_b                   10.5497(15)
_cell_length_c                   16.4936(16)
_cell_measurement_reflns_used    7999
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.31
_cell_volume                     1865.5(4)
_computing_cell_refinement       'CELL (Stoe & Cie, 1994)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1994)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material
;
publCIF (Westrip, 2010), PLATON (Spek, 2009), and WinGX
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       '1-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13547
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '[X-AREA and X-RED32 (Stoe & Cie, 2006)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nugget
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                1939
_reflns_number_total             3244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2509.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233791
_cod_database_fobs_code          2233791