(1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,5<i>SR</i>)-2-Benzoyl-4,4-dicyano-1,3,5-triphenylcyclohexanol at 120K: complex sheets built from C—H···O and C—H···N hydrogen bonds
Rodríguez, Ricuarte; Nogueras, Manuel; Low, John N.; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 64 (2008) o578–o582; doi:10.1107/S0108270108030515

data_2016815
_publ_section_title
;(1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,5<i>SR</i>)-2-Benzoyl-4,4-dicyano-1,3,5-triphenylcyclohexanol
 at 120K: complex sheets built from C---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;N hydrogen bonds
;
_journal_coeditor_code           LN3114
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o578
_journal_page_last               o582
_journal_paper_doi               10.1107/S0108270108030515
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C33 H26 N2 O2'
_chemical_formula_moiety         'C33 H26 N2 O2'
_chemical_formula_sum            'C33 H26 N2 O2'
_chemical_formula_weight         482.56
_chemical_name_common
;
(1RS,2SR,3RS,5SR)-2-Benzoyl-4,4-dicyano-1,3,5-triphenylcyclohexanol
;
_chemical_name_systematic
;
(2RS,3SR,4RS,6SR)-3-Benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-
dicarbonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.417(13)
_cell_angle_beta                 112.616(9)
_cell_angle_gamma                112.750(14)
_cell_formula_units_Z            2
_cell_length_a                   10.9251(18)
_cell_length_b                   11.777(3)
_cell_length_c                   11.9438(12)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      6.45
_cell_volume                     1286.1(5)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33243
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         6.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.7168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                3387
_reflns_number_total             5800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3114.cif
_cod_data_source_block           I
_cod_database_code               2016815
_cod_database_fobs_code          2016815