Crystal and Molecular Structure Studies of Ethyl 4-(4-Hydroxyphenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate and Ethyl 4-(3-Bromophenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate
Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, Hemmige S.; Mayekar, Anil N.; Narayana, Badiadka; Crystals 2 (2012) 1239–1247; doi:10.3390/cryst2031239

data_1508394
_publ_section_title
;
 Crystal and Molecular Structure Studies of Ethyl
 4-(4-Hydroxyphenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate
 and Ethyl
 4-(3-Bromophenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              1239
_journal_page_last               1247
_journal_paper_doi               10.3390/cryst2031239
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C26 H24 O5'
_chemical_formula_sum            'C26 H24 O5'
_chemical_formula_weight         416.45
_chemical_name_systematic
; 
ethyl 4-(4-hydroxyphenyl) -6-(6-methoxy-2-naphthyl)-2-oxocyclohex
-3-ene-1-carboxylate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.328(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4114(5)
_cell_length_b                   8.47440(10)
_cell_length_c                   20.6921(4)
_cell_measurement_reflns_used    7850
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5307
_cell_measurement_theta_min      3.6449
_cell_volume                     4229.93(14)
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby, 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     1.54178
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13998
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.71
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94337
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0938
_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^)+(0.0857P)^2^+12.9891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                4167
_reflns_number_total             4326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C26H24O5_C2_c_crystals-02-01239-s001_DC138.cif
_cod_data_source_block           hsy712cu_chateigner_1508394
_cod_original_cell_volume        4229.92(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1508394