Ethyl 6-(6-methoxynaphthalen-2-yl)-4-(naphthalen-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
Kaur, Manpreet; Jasinski, Jerry P.; Keeley, Amanda C.; Yathirajan, H. S.; Mayekar, Anil N.; Acta Crystallographica Section E 69 (2013) o352–; doi:10.1107/S1600536813002857

data_2237466
_publ_section_title
;
 Ethyl
 6-(6-methoxynaphthalen-2-yl)-4-(naphthalen-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
;
_journal_coeditor_code           FJ2612
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o352
_journal_paper_doi               10.1107/S1600536813002857
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C30 H26 O4'
_chemical_formula_moiety         'C30 H26 O4'
_chemical_formula_sum            'C30 H26 O4'
_chemical_formula_weight         450.51
_chemical_name_systematic
'Ethyl 6-(6-methoxynaphthalen-2-yl)-4-(naphthalen-2-yl)-2-oxocyclohex-3-ene-1-carboxylate'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.082(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4688(10)
_cell_length_b                   11.2940(6)
_cell_length_c                   10.9676(5)
_cell_measurement_reflns_used    4292
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.7334
_cell_measurement_theta_min      3.9107
_cell_volume                     2274.8(2)
_computing_cell_refinement       '<i>CrysAlisPRO</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlisPRO</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlisRED</i> (Agilent, 2012)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14336
_diffrn_reflns_theta_full        72.89
_diffrn_reflns_theta_max         72.89
_diffrn_reflns_theta_min         4.60
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0709P)^2^+1.1847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                3497
_reflns_number_total             4461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2612.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237466
_cod_database_fobs_code          2237466