7-Methoxy-1-(4-nitrobenzoyl)naphthalen-2-yl 4-nitrobenzoate
Muto, Toyokazu; Hijikata, Daichi; Okamoto, Akiko; Oike, Hideaki; Yonezawa, Noriyuki; Acta Crystallographica Section E 67 (2011) o2040–; doi:10.1107/S1600536811027619

data_2231170
_publ_section_title
;
 7-Methoxy-1-(4-nitrobenzoyl)naphthalen-2-yl 4-nitrobenzoate
;
_journal_coeditor_code           IS2749
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2040
_journal_paper_doi               10.1107/S1600536811027619
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H16 N2 O8'
_chemical_formula_moiety         'C25 H16 N2 O8'
_chemical_formula_sum            'C25 H16 N2 O8'
_chemical_formula_weight         472.40
_chemical_melting_point_gt       452.0
_chemical_melting_point_lt       454.0
_chemical_name_systematic
;
7-Methoxy-1-(4-nitrobenzoyl)naphthalen-2-yl 4-nitrobenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.7500(10)
_cell_angle_beta                 86.2780(10)
_cell_angle_gamma                74.0790(10)
_cell_formula_units_Z            2
_cell_length_a                   7.30691(15)
_cell_length_b                   10.2555(2)
_cell_length_c                   14.7645(3)
_cell_measurement_reflns_used    13543
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.0
_cell_volume                     1058.57(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19272
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.5991
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Higashi, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.218
_refine_ls_extinction_coef       0.0109(9)
_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   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                2769
_reflns_number_total             3818
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2749.cif
_cod_data_source_block           I
_cod_database_code               2231170
_cod_database_fobs_code          2231170