4-{[8-(4-Acetyloxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]carbonyl}phenyl acetate
Sasagawa, Kosuke; Hijikata, Daichi; Kusakabe, Taro; Okamoto, Akiko; Yonezawa, Noriyuki; Acta Crystallographica Section E 68 (2012) o2503–; doi:10.1107/S160053681203228X

data_2235943
_publ_section_title
;
 4-{[8-(4-Acetyloxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]carbonyl}phenyl
 acetate
;
_journal_coeditor_code           PK2431
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2503
_journal_paper_doi               10.1107/S160053681203228X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H24 O8'
_chemical_formula_moiety         'C30 H24 O8'
_chemical_formula_sum            'C30 H24 O8'
_chemical_formula_weight         512.49
_chemical_melting_point_gt       436.9
_chemical_melting_point_lt       434.4
_chemical_name_common
;
 1,8-Bis(4-acetoxybenzoyl)-2,7-dimethoxynaphthalene
;
_chemical_name_systematic
;
4-{[8-(4-Acetyloxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]carbonyl}phenyl
acetate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.439(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.115(6)
_cell_length_b                   7.9710(9)
_cell_length_c                   15.035(4)
_cell_measurement_reflns_used    2415
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      66.89
_cell_measurement_theta_min      2.98
_cell_volume                     5215.3(17)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2010)'
_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 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44265
_diffrn_reflns_theta_full        68.05
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_min         4.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.228
_refine_ls_extinction_coef       0.00093(6)
_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   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+3.8146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                3547
_reflns_number_total             4760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2431.cif
_cod_data_source_block           I
_cod_original_cell_volume        5215.2(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235943
_cod_database_fobs_code          2235943