(2,7-Dimethoxynaphthalen-1-yl)(3-nitrophenyl)methanone
Kataoka, Kotaro; Nishijima, Takahiro; Nagasawa, Atsushi; Okamoto, Akiko; Yonezawa, Noriyuki; Acta Crystallographica Section E 66 (2010) o2972–; doi:10.1107/S1600536810042819

data_2227954
_publ_section_title
;
 (2,7-Dimethoxynaphthalen-1-yl)(3-nitrophenyl)methanone
;
_journal_coeditor_code           RN2073
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2972
_journal_paper_doi               10.1107/S1600536810042819
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H15 N O5'
_chemical_formula_moiety         'C19 H15 N O5'
_chemical_formula_sum            'C19 H15 N O5'
_chemical_formula_weight         337.32
_chemical_melting_point_gt       418.8
_chemical_melting_point_lt       419.1
_chemical_name_common
;
1-(3-nitrobenzoyl)-2,7-dimethoxynaphthalene
;
_chemical_name_systematic
;
(2,7-Dimethoxynaphthalen-1-yl)(3-nitrophenyl)methanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.05658(18)
_cell_length_b                   17.0634(4)
_cell_length_c                   11.7660(3)
_cell_measurement_reflns_used    23523
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.8
_cell_volume                     1612.16(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29060
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Higashi, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.137
_refine_ls_extinction_coef       0.0073(4)
_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   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0474P)^2^+0.4684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                2685
_reflns_number_total             2942
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2073.cif
_cod_data_source_block           I
_cod_original_cell_volume        1612.15(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227954
_cod_database_fobs_code          2227954