4-Nitro-6-[(8-quinolylamino)methylidene]cyclohexa-2,4-dien-1-one
Shibahara, Takashi; Takano, Kentaro; Takahashi, Masayuki; Yamasaki, Mikio; Acta Crystallographica Section E 66 (2010) o1892–; doi:10.1107/S1600536810025250

data_2226962
_publ_section_title
;
 4-Nitro-6-[(8-quinolylamino)methylidene]cyclohexa-2,4-dien-1-one
;
_journal_coeditor_code           JH2173
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1892
_journal_paper_doi               10.1107/S1600536810025250
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H11 N3 O3'
_chemical_formula_moiety         'C16 H11 N3 O3'
_chemical_formula_sum            'C16 H11 N3 O3'
_chemical_formula_weight         293.28
_chemical_name_systematic
;
4-Nitro-6-[(8-quinolylamino)methylidene]cyclohexa-2,4-dien-1-one
;
_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
_cell_angle_alpha                87.432(9)
_cell_angle_beta                 86.258(12)
_cell_angle_gamma                83.518(11)
_cell_formula_units_Z            4
_cell_length_a                   7.1583(6)
_cell_length_b                   8.2978(7)
_cell_length_c                   22.040(2)
_cell_measurement_reflns_used    3025
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     1297.1(2)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 1999)'
_computing_data_collection       'CrystalClear-SM Expert (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear-SM Expert (Rigaku, 1999)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2007)'
_computing_publication_material  'CrystalStructure (Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16456
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5854
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                4472
_reflns_number_total             5854
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            jh2173.cif
_cod_data_source_block           I
_cod_database_code               2226962
_cod_database_fobs_code          2226962