(4-Ethoxybenzoyl)[8-(4-ethoxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]methanone
Sasagawa, Kosuke; Sakamoto, Rei; Hijikata, Daichi; Yonezawa, Noriyuki; Okamoto, Akiko; Acta Crystallographica Section E 69 (2013) o651–; doi:10.1107/S1600536813008581

data_2237835
_publ_section_title
;
 (4-Ethoxybenzoyl)[8-(4-ethoxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]methanone
;
_journal_coeditor_code           GK2562
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o651
_journal_paper_doi               10.1107/S1600536813008581
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C30 H28 O6'
_chemical_formula_moiety         'C30 H28 O6'
_chemical_formula_sum            'C30 H28 O6'
_chemical_formula_weight         484.52
_chemical_name_systematic
;
(4-Ethoxybenzoyl)[8-(4-ethoxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]methanone
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.6446(4)
_cell_length_b                   21.5251(4)
_cell_length_c                   22.9585(4)
_cell_measurement_reflns_used    37043
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.61
_cell_volume                     9708.0(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0066
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40441
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_diffrn_reflns_theta_min         3.60
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0506P)^2^+5.2333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                2113
_reflns_number_total             2230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2562.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2237835
_cod_database_fobs_code          2237835