<small>DL</small>-Glutamine
Suresh, S.; Padmanabhan, S.; Vijayan, M.; Acta Crystallographica Section C 52 (1996) 1313–1316; doi:10.1107/S0108270195013771

data_2004822
_publ_section_title
;
 <small>DL</small>-Glutamine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1313
_journal_page_last               1316
_journal_paper_doi               10.1107/S0108270195013771
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C5 H10 N2 O3'
_chemical_formula_sum            'C5 H10 N2 O3'
_chemical_formula_weight         146.15
_chemical_name_common            DL-GLUTAMINE
_chemical_name_systematic        DL-GLUTAMINE
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.484(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.051(2)
_cell_length_b                   4.6538(10)
_cell_length_c                   9.9373(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      7.1
_cell_volume                     711.8(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) for Fig. 1 and PLUTO (Motherwell & Clegg, 1978)
for Fig. 2
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1590
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        6.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      1.36(2)
_exptl_crystal_density_method
;
floatation in a mixture of benzene and carbon tetrachloride
;
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         -0.054
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0837P)^2^ + 0.0594P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1304
_refine_ls_wR_factor_obs         0.1185
_reflns_number_observed          1200
_reflns_number_total             1538
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1304.cif
_cod_data_source_block           DL-GLUTAMINE
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004822