1-(2-Methoxyanilino)anthraquinone
Lu, Lihua; He, Liang; Acta Crystallographica Section E 66 (2010) o1117–; doi:10.1107/S1600536810013310

data_2225994
_publ_section_title
;
 1-(2-Methoxyanilino)anthraquinone
;
_journal_coeditor_code           TK2648
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1117
_journal_paper_doi               10.1107/S1600536810013310
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H15 N O3'
_chemical_formula_moiety         'C21 H15 N O3'
_chemical_formula_sum            'C21 H15 N O3'
_chemical_formula_weight         329.34
_chemical_name_common            1-(<i>o</i>-anisidino)anthraquinone
_chemical_name_systematic
;
1-(2-Methoxyanilino)anthraquinone
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9851(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4222(3)
_cell_length_b                   7.9878(2)
_cell_length_c                   16.9332(4)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.72
_cell_measurement_theta_min      2.83
_cell_volume                     1516.65(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'XL (Bruker, 2004)'
_computing_publication_material  'XL (Bruker, 2004)'
_computing_structure_refinement  'XL (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.9897
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEXII'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32405
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         34.90
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+0.1215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                3863
_reflns_number_total             5620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2648.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225994
_cod_database_fobs_code          2225994