2,4-Bis(pyridine-2-carbonyl)-1-(2-pyridyl)-3,5-di-<i>p</i>-tolylcyclohex-1-ol
K. R. Krishnapriya; N. Sampath; S. Aravindhan; M. N. Ponnuswamy; M. Kandaswamy; Acta Crystallographica Section E 60 (2004) o2353–o2355; doi:10.1107/S1600536804028648

data_2204635
_publ_section_title
2,4-Bis(pyridine-2-carbonyl)-1-(2-pyridyl)-3,5-di-<i>p</i>-tolylcyclohex-1-ol
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2353
_journal_page_last               o2355
_journal_paper_doi               10.1107/S1600536804028648
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C37 H33 N3 O3'
_chemical_formula_moiety         'C37 H33 N3 O3'
_chemical_formula_sum            'C37 H33 N3 O3'
_chemical_formula_weight         567.66
_chemical_name_systematic
;
2,4-Bis(pyridine-2-carbonyl)-1-(2-pyridyl)-3,5-bis(4-tolyl)cyclohex-1-ol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.91(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.534(7)
_cell_length_b                   34.067(10)
_cell_length_c                   10.458(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.06
_cell_volume                     3004(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ZORTEP (Zsolnai, 1998) and PLATON (Spek,1999)
;
_computing_publication_material  'SHELXL97 AND PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5638
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0590
_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^)+(0.1021P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                2164
_reflns_number_total             5267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6471.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204635
_cod_database_fobs_code          2204635