2-Bromo-<i>N</i>'-[(2<i>Z</i>)-butan-2-ylidene]-5-methoxybenzohydrazide
Jasinski, Jerry P.; Butcher, Ray J.; Suchitra, L. P.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 65 (2009) o2968–o2969; doi:10.1107/S1600536809044869

data_2223725
_publ_section_title
;
 2-Bromo-<i>N</i>'-[(2<i>Z</i>)-butan-2-ylidene]-5-methoxybenzohydrazide
;
_journal_coeditor_code           DS2010
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2968
_journal_page_last               o2969
_journal_paper_doi               10.1107/S1600536809044869
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H15 Br N2 O2'
_chemical_formula_moiety         'C12 H15 Br N2 O2'
_chemical_formula_sum            'C12 H15 Br N2 O2'
_chemical_formula_weight         299.17
_chemical_name_systematic
;
2-Bromo-<i>N</i>'-[(2<i>Z</i>)-butan-2-ylidene]-5-methoxybenzohydrazide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1519(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.09420(10)
_cell_length_b                   14.2475(2)
_cell_length_c                   11.2974(2)
_cell_measurement_reflns_used    8517
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      73.3788
_cell_measurement_theta_min      4.9861
_cell_volume                     1302.58(3)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7962
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         73.59
_diffrn_reflns_theta_min         5.00
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.732
_refine_diff_density_min         -1.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0673P)^2^+1.7115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                2484
_reflns_number_total             2577
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223725
_cod_database_fobs_code          2223725