{2,7-Diethoxy-8-[(naphthalen-2-yl)carbonyl]naphthalen-1-yl}(naphthalen-2-yl)methanone
Tsumuki, Takehiro; Okamoto, Akiko; Oike, Hideaki; Yonezawa, Noriyuki; Acta Crystallographica Section E 69 (2013) o369–; doi:10.1107/S1600536813003577

data_2237552
_publ_section_title
;
 {2,7-Diethoxy-8-[(naphthalen-2-yl)carbonyl]naphthalen-1-yl}(naphthalen-2-yl)methanone
;
_journal_coeditor_code           RZ5043
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o369
_journal_paper_doi               10.1107/S1600536813003577
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C36 H28 O4'
_chemical_formula_moiety         'C36 H28 O4'
_chemical_formula_sum            'C36 H28 O4'
_chemical_formula_weight         524.58
_chemical_melting_point_gt       493.0
_chemical_melting_point_lt       494.5
_chemical_name_common
;
1,8-bis(2-naphthoyl)-2,7-diethoxynaphthalene
;
_chemical_name_systematic
{2,7-Diethoxy-8-[(naphthalen-2-yl)carbonyl]naphthalen-1-yl}(naphthalen-2-yl)methanone
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.2670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.86946(14)
_cell_length_b                   27.1458(5)
_cell_length_c                   12.8490(2)
_cell_measurement_reflns_used    33371
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.25
_cell_volume                     2682.17(8)
_computing_cell_refinement       '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_data_collection       '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku, 2010)'
_computing_molecular_graphics    '<i>ORTEPIII</i> (Burnett & Johnson, 1996)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR2004</i> (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
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41696
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.151
_refine_ls_extinction_coef       0.00121(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0448P)^2^+0.4544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                3996
_reflns_number_total             4914
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5043.cif
_cod_data_source_block           I
_cod_original_cell_volume        2682.16(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237552
_cod_database_fobs_code          2237552