{2,7-Dimethoxy-8-[4-(2-methylpropyl)benzoyl]naphthalen-1-yl}[4-(2-methylpropyl)phenyl]methanone
Sasagawa, Kosuke; Hijikata, Daichi; Sakamoto, Rei; Okamoto, Akiko; Yonezawa, Noriyuki; Acta Crystallographica Section E 68 (2012) o3348–; doi:10.1107/S1600536812045953

data_2236987
_publ_section_title
;
 {2,7-Dimethoxy-8-[4-(2-methylpropyl)benzoyl]naphthalen-1-yl}[4-(2-methylpropyl)phenyl]methanone
;
_journal_coeditor_code           PK2455
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3348
_journal_paper_doi               10.1107/S1600536812045953
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C34 H36 O4'
_chemical_formula_moiety         'C34 H36 O4'
_chemical_formula_sum            'C34 H36 O4'
_chemical_formula_weight         508.63
_chemical_name_systematic
;
{2,7-Dimethoxy-8-[4-(2-methylpropyl)benzoyl]naphthalen-1-yl}[4-(2-
methylpropyl)phenyl]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                 103.6420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5280(4)
_cell_length_b                   7.83885(15)
_cell_length_c                   20.2304(4)
_cell_measurement_reflns_used    26694
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      3.70
_cell_volume                     2855.33(10)
_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    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      193(2)
_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 scans'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50913
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         4.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.150
_refine_ls_extinction_coef       0.0022(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   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                3838
_reflns_number_total             5237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2455.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236987
_cod_database_fobs_code          2236987