(1<i>SR</i>,3<i>RS</i>,3a<i>SR</i>,6a<i>RS</i>)-Methyl 5-methyl-4,6-dioxo-3-[2-(trifluoromethyl)phenyl]octahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
Kudryavtsev, Konstantin V.; Ivantcova, Polina M.; Churakov, Andrei V.; Acta Crystallographica Section E 69 (2013) o161–o162; doi:10.1107/S1600536812051471

data_2237301
_publ_section_title
;
 (1<i>SR</i>,3<i>RS</i>,3a<i>SR</i>,6a<i>RS</i>)-Methyl
 5-methyl-4,6-dioxo-3-[2-(trifluoromethyl)phenyl]octahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
;
_journal_coeditor_code           FF2094
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o161
_journal_page_last               o162
_journal_paper_doi               10.1107/S1600536812051471
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H15 F3 N2 O4'
_chemical_formula_moiety         'C16 H15 F3 N2 O4'
_chemical_formula_sum            'C16 H15 F3 N2 O4'
_chemical_formula_weight         356.30
_chemical_name_systematic
;
(1<i>SR</i>,3<i>RS</i>,3a<i>SR</i>,6a<i>RS</i>)-Methyl
5-methyl-4,6-dioxo-3-[2-(trifluoromethyl)phenyl]octahydropyrrolo[3,4-
<i>c</i>]pyrrole-1-carboxylate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6168(4)
_cell_length_b                   12.7385(5)
_cell_length_c                   21.2429(8)
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.180
_cell_measurement_theta_min      2.559
_cell_volume                     3143.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28987
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0599P)^2^+0.9580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3698
_reflns_number_total             4585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2094.cif
_cod_data_source_block           I
_cod_database_code               2237301
_cod_database_fobs_code          2237301