(<i>E</i>)-1-[1-(6-Bromo-2-oxo-2<i>H</i>-chromen-3-yl)ethylidene]thiosemicarbazide
Arshad, Afsheen; Osman, Hasnah; Chan, Kit Lam; Goh, Jia Hao; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o1491–o1492; doi:10.1107/S1600536810019240

data_2226156
_publ_section_title
;
 (<i>E</i>)-1-[1-(6-Bromo-2-oxo-2<i>H</i>-chromen-3-yl)ethylidene]thiosemicarbazide
;
_journal_coeditor_code           HB5461
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1491
_journal_page_last               o1492
_journal_paper_doi               10.1107/S1600536810019240
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H10 Br N3 O2 S'
_chemical_formula_moiety         'C12 H10 Br N3 O2 S'
_chemical_formula_sum            'C12 H10 Br N3 O2 S'
_chemical_formula_weight         340.20
_chemical_name_systematic
;
(<i>E</i>)-1-[1-(6-Bromo-2-oxo-2<i>H</i>-chromen-3-
yl)ethylidene]thiosemicarbazide
;
_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                106.697(2)
_cell_angle_beta                 95.095(2)
_cell_angle_gamma                98.925(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3796(6)
_cell_length_b                   8.1260(7)
_cell_length_c                   13.3756(12)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.06
_cell_measurement_theta_min      2.66
_cell_volume                     649.57(10)
_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      100.00(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD
;
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19355
_diffrn_reflns_theta_full        33.50
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.325
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         5036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0569P)^2^+0.0443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                4733
_reflns_number_total             5036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5461.cif
_cod_data_source_block           I
_cod_database_code               2226156
_cod_database_fobs_code          2226156