2-[(1<i>RS</i>,3<i>RS</i>,3a<i>RS</i>,6a<i>SR</i>)-5-Benzyl-4,6-dioxo-3-phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrol-1-yl]acetamide
Kudryavtsev, Konstantin V.; Churakov, Andrei V.; Dogan, Ozdemir; Acta Crystallographica Section E 67 (2011) o3186–; doi:10.1107/S1600536811045181

data_2232648
_publ_section_title
;
 2-[(1<i>RS</i>,3<i>RS</i>,3a<i>RS</i>,6a<i>SR</i>)-5-Benzyl-4,6-dioxo-3-phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrol-1-yl]acetamide
;
_journal_coeditor_code           FF2039
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3186
_journal_paper_doi               10.1107/S1600536811045181
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H21 N3 O3'
_chemical_formula_moiety         'C21 H21 N3 O3'
_chemical_formula_sum            'C21 H21 N3 O3'
_chemical_formula_weight         363.41
_chemical_name_systematic
;
2-[(1<i>RS</i>,3<i>RS</i>,3a<i>RS</i>,6a<i>SR</i>)-5-Benzyl-4,6-dioxo-3-
phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrol-1-yl]acetamide
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.73(4)
_cell_angle_beta                 92.30(4)
_cell_angle_gamma                113.94(4)
_cell_formula_units_Z            2
_cell_length_a                   9.101(5)
_cell_length_b                   9.270(5)
_cell_length_c                   12.945(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     958.1(9)
_computing_cell_refinement       '<i>CAD4</i> (Schagen <i>et al.</i>, 1988)'
_computing_data_collection       '<i>CAD4</i> (Schagen <i>et al.</i>, 1988)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            4399
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.164
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2309
_reflns_number_total             3561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2039.cif
_cod_data_source_block           I
_cod_original_cell_volume        958.1(8)
_cod_database_code               2232648
_cod_database_fobs_code          2232648