10-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)anthrone
Wei Zhou; Zhimin Wu; Weixiao Hu; Chunnian Xia; Acta Crystallographica Section E 63 (2007) o4498–o4498; doi:10.1107/S1600536807052919

data_2215873
_publ_section_title
;
 10-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)anthrone
;
_journal_coeditor_code           CV2325
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4498
_journal_page_last               o4498
_journal_paper_doi               10.1107/S1600536807052919
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H15 N O5'
_chemical_formula_moiety         'C22 H15 N O5'
_chemical_formula_sum            'C22 H15 N O5'
_chemical_formula_weight         373.35
_chemical_name_systematic
;
10-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)anthrone
;
_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                 97.257(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.542(3)
_cell_length_b                   27.810(10)
_cell_length_c                   8.111(3)
_cell_measurement_reflns_used    645
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.183
_cell_measurement_theta_min      2.635
_cell_volume                     1687.6(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8413
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        5.94
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.037P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                2125
_reflns_number_total             3691
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2325.cif
_cod_data_source_block           I
_cod_original_cell_volume        1687.7(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215873
_cod_database_fobs_code          2215873