2,4-Dichloro-6-(8-quinolylaminomethylene)cyclohexa-2,4-dien-1-one methanol solvate
Shibahara, Takashi; Takahashi, Masayuki; Maekawa, Atsushi; Takagi, Hideaki; Acta Crystallographica Section E 66 (2010) o429–; doi:10.1107/S1600536810002345

data_2225091
_publ_section_title
;
 2,4-Dichloro-6-(8-quinolylaminomethylene)cyclohexa-2,4-dien-1-one
 methanol solvate
;
_journal_coeditor_code           PV2250
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o429
_journal_paper_doi               10.1107/S1600536810002345
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H10 Cl2 N2 O, C H4 O'
_chemical_formula_moiety         'C16 H10 Cl2 N2 O, C H4 O'
_chemical_formula_sum            'C17 H14 Cl2 N2 O2'
_chemical_formula_weight         349.22
_chemical_name_systematic
;
2,4-Dichloro-6-(8-quinolylaminomethylene)cyclohexa-2,4-dien-1-one
methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.030(11)
_cell_angle_beta                 80.205(9)
_cell_angle_gamma                73.611(7)
_cell_formula_units_Z            2
_cell_length_a                   7.044(2)
_cell_length_b                   8.139(3)
_cell_length_c                   13.935(5)
_cell_measurement_reflns_used    1999
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5.6
_cell_volume                     755.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2007)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'Mo K\a'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7177
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.7449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             360.00
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3357
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.4083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3262
_reflns_number_total             3357
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            pv2250.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C17 H14 Cl2 N2 O2 '
_cod_database_code               2225091
_cod_database_fobs_code          2225091