(4-Chlorophenyl)(2,7-dimethoxy-8-nitronaphthalen-1-yl)methanone
Nishijima, Takahiro; Nagasawa, Atsushi; Takada, Teruhisa; Okamoto, Akiko; Yonezawa, Noriyuki; Acta Crystallographica Section E 67 (2011) o155–; doi:10.1107/S1600536810051998

data_2228837
_publ_section_title
;
 (4-Chlorophenyl)(2,7-dimethoxy-8-nitronaphthalen-1-yl)methanone
;
_journal_coeditor_code           OM2387
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o155
_journal_paper_doi               10.1107/S1600536810051998
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H14 Cl N O5'
_chemical_formula_moiety         'C19 H14 Cl N O5'
_chemical_formula_sum            'C19 H14 Cl N O5'
_chemical_formula_weight         371.76
_chemical_melting_point_gt       486.4
_chemical_melting_point_lt       483.1
_chemical_name_systematic
;
(4-Chlorophenyl)(2,7-dimethoxy-8-nitronaphthalen-1-yl)methanone
;
_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                 100.2060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.57511(16)
_cell_length_b                   14.0424(3)
_cell_length_c                   14.0842(3)
_cell_measurement_reflns_used    22820
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.1
_cell_volume                     1669.12(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    '<i>ORTEP</i> (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29408
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         4.48
_diffrn_standards_number         29408
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  0.5438
_exptl_absorpt_correction_T_min  0.2944
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.192
_refine_ls_extinction_coef       0.0049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0492P)^2^+0.5094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                2793
_reflns_number_total             3058
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2387.cif
_cod_data_source_block           I
_cod_original_cell_volume        1669.12(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228837
_cod_database_fobs_code          2228837