3-(2-Anilino-1,3-thiazol-4-yl)-2<i>H</i>-chromen-2-one
Deepak Chopra; K. N. Venugopala; B. S. Jayashree; T. N. Guru Row; Acta Crystallographica Section E 62 (2006) o2663–o2665; doi:10.1107/S1600536806019994

data_2209659
_publ_section_title
;
 3-(2-Anilino-1,3-thiazol-4-yl)-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           SJ2082
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2663
_journal_page_last               o2665
_journal_paper_doi               10.1107/S1600536806019994
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H13 Br N2 O2 S'
_chemical_formula_moiety         'C19 H13 Br N2 O2 S'
_chemical_formula_sum            'C19 H13 Br N2 O2 S'
_chemical_formula_weight         413.28
_chemical_name_systematic
;
3-(2-Anilino-1,3-thiazol-4-yl)-2H-chromen-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.025(10)
_cell_angle_beta                 108.484(10)
_cell_angle_gamma                112.653(9)
_cell_formula_units_Z            4
_cell_length_a                   10.940(7)
_cell_length_b                   12.172(8)
_cell_length_c                   15.039(10)
_cell_measurement_reflns_used    625
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1.4
_cell_volume                     1717(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
CAMERON (Watkin <i>et al.</i>,  1993)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17861
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.4628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.3557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                5066
_reflns_number_total             6816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2082.cif
_cod_data_source_block           I
_cod_database_code               2209659
_cod_database_fobs_code          2209659