Methyl 1-{4-[(<i>S</i>)-2-(methoxycarbonyl)pyrrolidin-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl}pyrrolidine-2-carboxylate
Garden, Simon J.; Skakle, Janet M. S.; Tiekink, Edward R. T.; Wardell, James L.; Acta Crystallographica Section E 66 (2010) o2071–; doi:10.1107/S1600536810027947

data_2226910
_publ_section_title
;
 Methyl
 1-{4-[(<i>S</i>)-2-(methoxycarbonyl)pyrrolidin-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl}pyrrolidine-2-carboxylate
;
_journal_coeditor_code           HB5550
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2071
_journal_paper_doi               10.1107/S1600536810027947
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H22 N2 O6'
_chemical_formula_moiety         'C18 H22 N2 O6'
_chemical_formula_sum            'C18 H22 N2 O6'
_chemical_formula_weight         362.38
_chemical_name_systematic
;
Methyl 1-{4-[(<i>S</i>)-2-(methoxycarbonyl)pyrrolidin-1-yl]-
3,6-dioxocyclohexa-1,4-dien-1-yl}pyrrolidine-2-carboxylate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 111.230(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4728(5)
_cell_length_b                   7.1556(4)
_cell_length_c                   11.7882(7)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     902.07(9)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6840
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.22
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.038
_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^)+(0.0929P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                1008
_reflns_number_total             1114
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5550.cif
_cod_data_source_block           I
_cod_original_cell_volume        902.07(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2226910
_cod_database_fobs_code          2226910