Isopropyl 1-benzoyl-4-benzoyloxy-2,6-diphenyl-1,2,3,6-tetrahydropyridine-3-carboxylate
Govindan, E.; Murugavel, K.; Amirthaganesan, S.; SubbiahPandi, A.; Acta Crystallographica Section E 70 (2014) o854–; doi:10.1107/S1600536814015244

data_2239763
_publ_section_title
;
 Isopropyl
 1-benzoyl-4-benzoyloxy-2,6-diphenyl-1,2,3,6-tetrahydropyridine-3-carboxylate
;
_journal_coeditor_code           NK2218
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o854
_journal_paper_doi               10.1107/S1600536814015244
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C35 H31 N O5'
_chemical_formula_moiety         'C35 H31 N O5'
_chemical_formula_sum            'C35 H31 N O5'
_chemical_formula_weight         545.61
_chemical_name_systematic
;
Isopropyl
1-benzoyl-4-benzoyloxy-2,6-diphenyl-1,2,3,6-tetrahydropyridine-3-carboxylate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.847(2)
_cell_angle_beta                 86.662(3)
_cell_angle_gamma                69.654(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1788(6)
_cell_length_b                   11.4325(7)
_cell_length_c                   13.1395(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1419.08(16)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25561
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          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^)+(0.0614P)^2^+0.1791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                3876
_reflns_number_total             4996
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2218sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1419.08(15)
_cod_database_code               2239763
_cod_database_fobs_code          2239763