2,4-Dibromo-6-[(quinolin-8-ylamino)methylidene]cyclohexa-2,4-dien-1-one monohydrate
Kawamoto, Keisuke; Shibahara, Takashi; Acta Crystallographica Section E 67 (2011) o3380–; doi:10.1107/S1600536811048793

data_2232624
_publ_section_title
;
 2,4-Dibromo-6-[(quinolin-8-ylamino)methylidene]cyclohexa-2,4-dien-1-one
 monohydrate
;
_journal_coeditor_code           CV5187
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3380
_journal_paper_doi               10.1107/S1600536811048793
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H10 Br2 N2 O, H2 O'
_chemical_formula_moiety         'C16 H10 Br2 N2 O, H2 O'
_chemical_formula_sum            'C16 H12 Br2 N2 O2'
_chemical_formula_weight         424.09
_chemical_name_systematic
;
2,4-Dibromo-6-[(quinolin-8-ylamino)methylidene]cyclohexa-2,4-dien-1-one
monohydrate
;
_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                94.953(9)
_cell_angle_beta                 102.010(5)
_cell_angle_gamma                94.551(6)
_cell_formula_units_Z            2
_cell_length_a                   7.0027(8)
_cell_length_b                   8.2782(11)
_cell_length_c                   12.9164(19)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.08
_cell_volume                     725.99(17)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0488
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6768
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.608
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416.00
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.580
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+1.1550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                3070
_reflns_number_total             3281
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cv5187.cif
_cod_data_source_block           I
_cod_database_code               2232624
_cod_database_fobs_code          2232624