(3<i>S</i>)-Benzyl <i>N</i>-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)carbamate: two-dimensional sheets built from O—H···O, N—H···O, C=O···C=O and C—H···O interactions linked into a three-dimensional complex framework <i>via</i> C—H···π(arene) interactions
Stefanowicz, Piotr; Jaremko, Mariusz; Jaremko, Łukasz; Kochel, Andrzej; Acta Crystallographica Section C 63 (2007) o204–o206; doi:10.1107/S0108270107006646

data_2015865
_publ_section_title
;
 (3<i>S</i>)-Benzyl
 <i>N</i>-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)carbamate:
 two-dimensional sheets built from O---H&#x00B7;&#x00B7;&#x00B7;O,
 N---H&#x00B7;&#x00B7;&#x00B7;O, C=O&#x00B7;&#x00B7;&#x00B7;C=O and
 C---H&#x00B7;&#x00B7;&#x00B7;O interactions linked into a
 three-dimensional complex framework <i>via</i>
 C---H&#x00B7;&#x00B7;&#x00B7;\p(arene) interactions
;
_journal_coeditor_code           GZ3069
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o204
_journal_page_last               o206
_journal_paper_doi               10.1107/S0108270107006646
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H12 N2 O5'
_chemical_formula_moiety         'C12 H12 N2 O5'
_chemical_formula_sum            'C12 H12 N2 O5'
_chemical_formula_weight         264.24
_chemical_name_systematic
;
(3S)-Benzyl N-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)carbamate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.910(3)
_cell_length_b                   7.077(4)
_cell_length_c                   14.001(3)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.17
_cell_volume                     1188.8(8)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Oxford Diffraction, 2004)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford KM4 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17662
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3070
_reflns_number_total             3640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015865
_cod_database_fobs_code          2015865