Crystal structure of γ-methyl <small>L</small>-glutamate <i>N</i>-carboxy anhydride
Kanazawa, Hitoshi; Inada, Aya; Sakon, Aya; Uekusa, Hidehiro; Acta Crystallographica Section E 71 (2015) 48–50; doi:10.1107/S2056989014026917

data_2240294
_publ_section_title
;
 Crystal structure of \g-methyl <small>L</small>-glutamate
 <i>N</i>-carboxy anhydride
;
_journal_coeditor_code           IS5376
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              48
_journal_page_last               50
_journal_paper_doi               10.1107/S2056989014026917
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H9 N O5'
_chemical_formula_moiety         'C7 H9 N O5'
_chemical_formula_sum            'C7 H9 N O5'
_chemical_formula_weight         187.15
_chemical_name_common
;
\g-Methy-<i>L</i>-glutamate <i>N</i>-carboxy anhydride
;
_chemical_name_systematic
;
(<i>S</i>)-4-[2-(Methoxycarbonyl)ethyl]-1,3-oxazolidine-2,5-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 93.190(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0101(4)
_cell_length_b                   7.1760(5)
_cell_length_c                   9.8528(6)
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.102
_cell_measurement_theta_min      4.495
_cell_volume                     424.28(5)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2004)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2004)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2004)
;
_computing_molecular_graphics
;
<i>CrystalMaker</i> (CrystalMaker, 2013)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-II'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode X-ray'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4941
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.102
_diffrn_reflns_theta_min         4.495
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.188
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 421 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.08(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1533
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                1249
_reflns_number_total             1533
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5376sup1.cif
_cod_data_source_block           I
_cod_database_code               2240294
_cod_database_fobs_code          2240294
_shelx_hkl_checksum              90066
_shelx_res_checksum              69445