Methyl 2-{[(<i>E</i>)-8-oxo-5,8-dihydroquinolin-5-ylidene]hydrazino}benzoate
Basu Baul, Tushar S.; Mizar, Archana; Tiekink, Edward R. T.; Acta Crystallographica Section E 63 (2007) o4256–o4256; doi:10.1107/S1600536807047848

data_2215936
_publ_section_title
;
 Methyl
 2-{[(<i>E</i>)-8-oxo-5,8-dihydroquinolin-5-ylidene]hydrazino}benzoate
;
_journal_coeditor_code           HB2564
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4256
_journal_page_last               o4256
_journal_paper_doi               10.1107/S1600536807047848
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H13 N3 O3'
_chemical_formula_moiety         'C17 H13 N3 O3'
_chemical_formula_sum            'C17 H13 N3 O3'
_chemical_formula_weight         307.30
_chemical_name_systematic
;
Methyl 2-{[(E)-8-oxo-5,8-dihydroquinolin-5-ylidene]hydrazino}benzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 116.589(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.695(3)
_cell_length_b                   8.2513(9)
_cell_length_c                   13.5873(16)
_cell_measurement_reflns_used    7939
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.6
_cell_volume                     2676.3(5)
_computing_cell_refinement
'CrystalClear (Rigaku Americas Corporation, 2005)'
_computing_data_collection
'CrystalClear (Rigaku Americas Corporation, 2005)'
_computing_data_reduction
'CrystalClear (Rigaku Americas Corporation, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4109
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.36
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.062
_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^)+(0.0357P)^2^+4.7653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.130
_refine_ls_wR_factor_ref         0.132
_reflns_number_gt                2165
_reflns_number_total             2329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2564.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215936
_cod_database_fobs_code          2215936