2,2'-[(<i>E</i>)-3-(4-Nitrophenyl)prop-2-ene-1,1-diyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
Cha, Joo Hwan; Cho, Yong Seo; Lee, Jae Kyun; Park, Junghwan; Sato, Hiroyasu; Acta Crystallographica Section E 68 (2012) o2510–; doi:10.1107/S1600536812032242

data_2235737
_publ_section_title
;
 2,2'-[(<i>E</i>)-3-(4-Nitrophenyl)prop-2-ene-1,1-diyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
;
_journal_coeditor_code           BH2444
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2510
_journal_paper_doi               10.1107/S1600536812032242
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H29 N O6'
_chemical_formula_moiety         'C25 H29 N O6'
_chemical_formula_sum            'C25 H29 N O6'
_chemical_formula_weight         439.51
_chemical_name_systematic
;
2,2'-[(<i>E</i>)-3-(4-Nitrophenyl)prop-2-ene-1,1-diyl]bis(3-hydroxy-5,5-
dimethylcyclohex-2-en-1-one)
;
_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                90.0000
_cell_angle_beta                 119.7359(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   25.0742(13)
_cell_length_b                   10.2759(5)
_cell_length_c                   20.7156(9)
_cell_measurement_reflns_used    13620
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.15
_cell_volume                     4634.7(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22032
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2991
_reflns_number_total             5269
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bh2444.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235737
_cod_database_fobs_code          2235737