<small>L</small>-Asparagine
Yamada, Kazuhiko; Hashizume, Daisuke; Shimizu, Tadashi; Yokoyama, Shigeyuki; Acta Crystallographica Section E 63 (2007) o3802–o3803; doi:10.1107/S1600536807039505

data_2215317
_publ_section_title
;
 <small>L</small>-Asparagine
;
_journal_coeditor_code           ZL2057
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3802
_journal_page_last               o3803
_journal_paper_doi               10.1107/S1600536807039505
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H8 N2 O3'
_chemical_formula_moiety         'C4 H8 N2 O3'
_chemical_formula_sum            'C4 H8 N2 O3'
_chemical_formula_weight         132.12
_chemical_name_common            L-Asparagine
_chemical_name_systematic        L-Asparagine
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.706(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0622(4)
_cell_length_b                   6.7001(5)
_cell_length_c                   8.0543(5)
_cell_measurement_reflns_used    1254
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.1974
_cell_measurement_theta_min      2.5298
_cell_volume                     273.06(3)
_computing_cell_refinement
;
CrystalClear SM
;
_computing_data_collection
;
CrystalClear SM (Rigaku/MSC Inc., 2005)
;
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0372
_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            3379
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         865
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0469P)^2^+0.0383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                815
_reflns_number_total             865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2057.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2215317
_cod_database_fobs_code          2215317