Diethyl 1-benzyl-2,2-dioxo-4-phenyl-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate
Chitradevi, A.; Athimoolam, S.; Bahadur, S. Asath; Indumathi, S.; Perumal, S.; Acta Crystallographica Section E 67 (2011) o2268–; doi:10.1107/S1600536811031047

data_2231690
_publ_section_title
;
 Diethyl
 1-benzyl-2,2-dioxo-4-phenyl-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate
;
_journal_coeditor_code           SU2277
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2268
_journal_paper_doi               10.1107/S1600536811031047
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H31 N O6 S'
_chemical_formula_moiety         'C26 H31 N O6 S'
_chemical_formula_sum            'C26 H31 N O6 S'
_chemical_formula_weight         485.58
_chemical_melting_point          419
_chemical_name_systematic
'Diethyl 1-benzyl-2,2-dioxo-4-phenyl-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 116.5680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5232(9)
_cell_length_b                   16.8402(12)
_cell_length_c                   12.1789(9)
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.4
_cell_volume                     2480.7(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23528
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0573P)^2^+0.6606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                3885
_reflns_number_total             4360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2277.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231690
_cod_database_fobs_code          2231690