6-Bromo-3-{2-[2-(diphenylmethylene)hydrazinyl]-1,3-thiazol-5-yl}-2<i>H</i>-chromen-2-one chloroform monosolvate
Arshad, Afsheen; Osman, Hasnah; Lam, Chan Kit; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o1079–o1080; doi:10.1107/S1600536811012335

data_2230066
_publ_section_title
;
 6-Bromo-3-{2-[2-(diphenylmethylene)hydrazinyl]-1,3-thiazol-5-yl}-2<i>H</i>-chromen-2-one
 chloroform monosolvate
;
_journal_coeditor_code           LH5227
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1079
_journal_page_last               o1080
_journal_paper_doi               10.1107/S1600536811012335
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H16 Br N3 O2 S, C H Cl3'
_chemical_formula_moiety         'C25 H16 Br N3 O2 S, C H Cl3'
_chemical_formula_sum            'C26 H17 Br Cl3 N3 O2 S'
_chemical_formula_weight         621.75
_chemical_name_systematic
;
6-Bromo-3-{2-[2-(diphenylmethylene)hydrazinyl]-1,3-thiazol-5-yl}-
2<i>H</i>-chromen-2-one chloroform monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.157(2)
_cell_angle_beta                 92.879(2)
_cell_angle_gamma                100.384(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0774(3)
_cell_length_b                   12.6782(5)
_cell_length_c                   14.4396(5)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.85
_cell_volume                     1314.40(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21464
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.8905
_exptl_absorpt_correction_T_min  0.4012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.0043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                3262
_reflns_number_total             7663
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5227.cif
_cod_data_source_block           I
_cod_original_cell_volume        1314.40(8)
_cod_database_code               2230066
_cod_database_fobs_code          2230066