1-[(2-Methyl-8-quinolyl)aminomethylene]naphthalen-2(1<i>H</i>)-one
Takano, Kentaro; Takahashi, Masayuki; Fukushima, Takaaki; Shibahara, Takashi; Acta Crystallographica Section E 65 (2009) o3127–; doi:10.1107/S1600536809048296

data_2224543
_publ_section_title
;
 1-[(2-Methyl-8-quinolyl)aminomethylene]naphthalen-2(1<i>H</i>)-one
;
_journal_coeditor_code           ZS2016
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3127
_journal_paper_doi               10.1107/S1600536809048296
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H16 N2 O'
_chemical_formula_moiety         'C21 H16 N2 O'
_chemical_formula_sum            'C21 H16 N2 O'
_chemical_formula_weight         312.37
_chemical_name_systematic
;
1-[(2-Methyl-8-quinolyl)aminomethylene]naphthalen-2(1<i>H</i>)-one
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.111(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6300(19)
_cell_length_b                   15.0760(17)
_cell_length_c                   10.9853(17)
_cell_measurement_reflns_used    4690
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      5.5
_cell_volume                     1567.0(4)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 1999)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 1999)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku, 2007)'
_computing_molecular_graphics    '<i>CrystalStructure</i> (Rigaku, 2007)'
_computing_publication_material  '<i>CrystalStructure</i> (Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17775
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656.00
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4478
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                4145
_reflns_number_total             4478
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            zs2016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224543
_cod_database_fobs_code          2224543