Comparative structural analysis of 2,7-diethoxy-1,8-bis(4-phenoxybenzoyl)naphthalene and its homologues: orientation of the 4-phenoxybenzoyl groups at the 1- and 8-positions of the naphthalene ring
Yoshiwaka, Sayaka; Sasagawa, Kosuke; Noguchi, Keiichi; Yonezawa, Noriyuki; Okamoto, Akiko; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614022967

data_2019721
_publ_section_title
;
 Comparative structural analysis of
 2,7-diethoxy-1,8-bis(4-phenoxybenzoyl)naphthalene and its homologues:
 orientation of the 4-phenoxybenzoyl groups at the 1- and 8-positions of
 the naphthalene ring
;
_journal_coeditor_code           KY3065
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614022967
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C40 H32 O6'
_chemical_formula_moiety         'C40 H32 O6'
_chemical_formula_sum            'C40 H32 O6'
_chemical_formula_weight         608.66
_chemical_name_systematic
;
2,7-diethoxy-1,8-bis(4-phenoxybenzoyl)naphthalene
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.27720(19)
_cell_length_b                   19.3360(4)
_cell_length_c                   15.9587(3)
_cell_measurement_reflns_used    37024
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.59
_cell_volume                     3171.31(11)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2007)
;
_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 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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53303
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         4.57
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.137
_refine_ls_extinction_coef       0.0037(2)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0545P)^2^+0.9251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2693
_reflns_number_total             2912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3065sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3171.31(10)
_cod_database_code               2019721
_cod_database_fobs_code          2019721