({-})-Dimethyl 3,3'-diphenyl-2,2'-[pyridine-2,6-diylbis(carbonylimino)]dipropanoate
Yin, Shaohong; Cui, Yu; Xia, Guangming; Zhang, Yanju; Sun, Guoxin; Acta Crystallographica Section E 65 (2009) o1713–; doi:10.1107/S1600536809023721

data_2222361
_publ_section_title
;
 ({-})-Dimethyl
 3,3'-diphenyl-2,2'-[pyridine-2,6-diylbis(carbonylimino)]dipropanoate
;
_journal_coeditor_code           HK2713
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1713
_journal_paper_doi               10.1107/S1600536809023721
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H27 N3 O6'
_chemical_formula_moiety         'C27 H27 N3 O6'
_chemical_formula_sum            'C27 H27 N3 O6'
_chemical_formula_weight         489.52
_chemical_name_common
;
(-)-<i>N</i>,<i>N</i>'-bis[(<i>S</i>)-1-Methoxycarbonyl-2-Phenylethyl]-
2,6-Pyridinedicarboxamide
;
_chemical_name_systematic
;
(-)-Dimethyl
3,3'-diphenyl-2,2'-[pyridine-2,6-diylbis(carbonylimino)]dipropanoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1549(11)
_cell_length_b                   9.9319(12)
_cell_length_c                   27.83(2)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.34
_cell_volume                     2530.5(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12674
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.9864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0461
_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^)+(0.1P)^2^+0.1227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                1929
_reflns_number_total             2650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2713.cif
_cod_data_source_block           I
_cod_original_cell_volume        2530(2)
_cod_database_code               2222361
_cod_database_fobs_code          2222361