Ethyl 4-(4-bromophenyl)-6-<i>r</i>-phenyl-2-oxocyclohex-3-ene-1-<i>t</i>-carboxylate
Anuradha, N.; Thiruvalluvar, A.; Yuvaraj, C.; Pandiarajan, K.; Butcher, R. J.; Acta Crystallographica Section E 66 (2010) o1896–; doi:10.1107/S1600536810025353

data_2227097
_publ_section_title
;
 Ethyl
 4-(4-bromophenyl)-6-<i>r</i>-phenyl-2-oxocyclohex-3-ene-1-<i>t</i>-carboxylate
;
_journal_coeditor_code           TK2685
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1896
_journal_paper_doi               10.1107/S1600536810025353
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H19 Br O3'
_chemical_formula_moiety         'C21 H19 Br O3'
_chemical_formula_structural     'C21 H19 Br O3'
_chemical_formula_sum            'C21 H19 Br O3'
_chemical_formula_weight         399.26
_chemical_melting_point          359
_chemical_name_common            cyclohex-2-enone
_chemical_name_systematic
;
Ethyl 4-(4-bromophenyl)-6-<i>r</i>-phenyl-2-oxocyclohex-3-ene-1-<i>t</i>-
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
_cell_angle_beta                 95.180(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0138(2)
_cell_length_b                   13.8197(4)
_cell_length_c                   12.1477(3)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.2498
_cell_measurement_theta_min      4.8542
_cell_volume                     1841.42(8)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction 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     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8385
_diffrn_reflns_theta_full        77.46
_diffrn_reflns_theta_max         77.46
_diffrn_reflns_theta_min         4.86
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0892P)^2^+0.4010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                3210
_reflns_number_total             3851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2685.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227097
_cod_database_fobs_code          2227097