Two methyl 3-(1<i>H</i>-pyrazol-4-yl)octahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylates form different hydrogen-bonded sheets
Quiroga, Jairo; Gálvez, Jaime; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 69 (2013) 915–919; doi:10.1107/S0108270113017563

data_2019087
_publ_section_title
;
 Two methyl
 3-(1<i>H</i>-pyrazol-4-yl)octahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylates
 form different hydrogen-bonded sheets
;
_journal_coeditor_code           SF3204
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              915
_journal_page_last               919
_journal_paper_doi               10.1107/S0108270113017563
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H23 Cl N4 O4'
_chemical_formula_moiety         'C25 H23 Cl N4 O4'
_chemical_formula_sum            'C25 H23 Cl N4 O4'
_chemical_formula_weight         478.92
_chemical_name_systematic
'Methyl (1<i>RS</i>,3<i>SR</i>,3a<i>RS</i>,6a<i>SR</i>)-5-(4-chlorophenyl)-1-methyl-3-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-4,6-dioxooctahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_alpha                90.00
_cell_angle_beta                 110.465(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.565(3)
_cell_length_b                   6.9529(5)
_cell_length_c                   21.010(4)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.62
_cell_volume                     2267.1(6)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         27.51
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_exptl_absorpt_correction_T_min  0.917
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_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
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_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0317P)^2^+1.7606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1144
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_reflns_number_total             5200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3204.cif
_cod_data_source_block           II
_cod_original_cell_volume        2267.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019087
_cod_database_fobs_code          2019087