Crystal structure of (S)-2-(2-oxopyrrolidin-1-yl)butanoic acid, C8H13NO3
Yin-Qiu Liu; Yan Sui; Xiao-Niu Fang; Ren-Yun Kuang; Qiu-Yan Luo; Ya-Ping Xu; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 709–; doi:

data_8102587
_publ_contact_author
;
 Liu Yin-Qiu
;
_publ_section_title
;
 Crystal structure of (S)-2-(2-oxopyrrolidin-1-yl)butanoic acid,
 C8H13NO3
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              709
_journal_volume                  224
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H13 N O3'
_chemical_formula_sum            'C8 H13 N O3'
_chemical_formula_weight         171.19
_chemical_name_systematic
;
(s)-2-(2-oxopyrrolidin-1-yl)butanoic acid, C~8~H~13~NO~3~
;
_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 108.411(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.285(3)
_cell_length_b                   8.010(4)
_cell_length_c                   9.190(5)
_cell_measurement_reflns_used    2614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2761
_cell_measurement_theta_min      2.3357
_cell_volume                     439.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)[2]'
_computing_data_collection       'SMART (Bruker, 1997)[1]'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'diamond version 3.0a (Brandenburg,2004)[4]'
_computing_publication_material  'SHELXTL (Siemens, 1996)[5]'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)[3]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2807
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             184.0
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0850P)^2^+0.1888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                1548
_reflns_number_total             1620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2805.cff
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8102587