(<i>Z</i>)-3-(2-{2-[1-(4-Hydroxyphenyl)ethylidene]hydrazin-1-yl}-1,3-thiazol-4-yl)-2<i>H</i>-chromen-2-one
Arshad, Afsheen; Osman, Hasnah; Lam, Chan Kit; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o1632–o1633; doi:10.1107/S1600536810021604

data_2226541
_publ_section_title
;
 (<i>Z</i>)-3-(2-{2-[1-(4-Hydroxyphenyl)ethylidene]hydrazin-1-yl}-1,3-thiazol-4-yl)-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           IS2557
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1632
_journal_page_last               o1633
_journal_paper_doi               10.1107/S1600536810021604
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H15 N3 O3 S'
_chemical_formula_moiety         'C20 H15 N3 O3 S'
_chemical_formula_sum            'C20 H15 N3 O3 S'
_chemical_formula_weight         377.41
_chemical_name_systematic
;
(<i>Z</i>)-3-(2-{2-[1-(4-Hydroxyphenyl)ethylidene]hydrazin-1-yl}-1,3-
thiazol-4-yl)-2<i>H</i>-chromen-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.657(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1117(16)
_cell_length_b                   16.225(3)
_cell_length_c                   12.113(2)
_cell_measurement_reflns_used    2347
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.81
_cell_volume                     1732.5(5)
_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      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16535
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0927P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                2932
_reflns_number_total             3957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2557.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226541
_cod_database_fobs_code          2226541