{2,7-Diethoxy-8-[(naphthalen-1-yl)carbonyl]naphthalen-1-yl}(naphthalen-1-yl)methanone
Tsumuki, Takehiro; Takeuchi, Ryo; Kawano, Hiroyuki; Yonezawa, Noriyuki; Okamoto, Akiko; Acta Crystallographica Section E 69 (2013) o495–o496; doi:10.1107/S1600536813005710

data_2237680
_publ_section_title
;
 {2,7-Diethoxy-8-[(naphthalen-1-yl)carbonyl]naphthalen-1-yl}(naphthalen-1-yl)methanone
;
_journal_coeditor_code           PK2467
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o495
_journal_page_last               o496
_journal_paper_doi               10.1107/S1600536813005710
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C36 H28 O4'
_chemical_formula_sum            'C36 H28 O4'
_chemical_formula_weight         524.58
_chemical_melting_point_gt       506.6
_chemical_melting_point_lt       508.4
_chemical_name_common
;
1,8-Bis(1-naphthoyl)-2,7-diethoxynaphthalene
;
_chemical_name_systematic
{2,7-Diethoxy-8-[(naphthalen-1-yl)carbonyl]naphthalen-1-yl}(naphthalen-1-yl)methanone
_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                99.0800(10)
_cell_angle_beta                 99.0360(10)
_cell_angle_gamma                104.2770(10)
_cell_formula_units_Z            2
_cell_length_a                   8.76532(16)
_cell_length_b                   11.4266(2)
_cell_length_c                   14.1972(3)
_cell_measurement_reflns_used    20940
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.22
_cell_volume                     1331.94(5)
_computing_cell_refinement       '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_data_collection       '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_data_reduction        '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_molecular_graphics    '<i>ORTEPIII</i> (Burnett & Johnson, 1996)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    '<i>Il Milione</i> (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24143
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.159
_refine_ls_extinction_coef       0.0072(5)
_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   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0580P)^2^+0.2087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                4142
_reflns_number_total             4800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2467.cif
_cod_data_source_block           I
_cod_original_cell_volume        1331.94(4)
_cod_database_code               2237680
_cod_database_fobs_code          2237680