<i>N</i>-Methyl-<small>DL</small>-aspartic acid monohydrate
Madsen, Dennis; Pattison, Philip; Acta Crystallographica Section C 56 (2000) 1157–1158; doi:10.1107/S0108270100008593

data_2011293
_publ_section_title
;
 <i>N</i>-Methyl-<small>DL</small>-aspartic acid monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1157
_journal_page_last               1158
_journal_paper_doi               10.1107/S0108270100008593
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C5 H9 N O4 , H2 O'
_chemical_formula_sum            'C5 H11 N O5'
_chemical_formula_weight         165.15
_chemical_name_common            'N-Methyl-DL-Aspartic Acid monohydrate'
_chemical_name_systematic
;
 N-Methyl-DL-Aspartic Acid
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.45
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.282
_cell_length_b                   10.803
_cell_length_c                   7.887
_cell_measurement_reflns_used    6678
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.97
_cell_volume                     736.080
_computing_cell_refinement       'DENZO (Otwinoski & Minor, 1993)'
_computing_data_collection       MAR
_computing_data_reduction
;
 DENZO (Otwinoski & Minor, 1993) and CCP4  (Evans, 1994))
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full .950
_diffrn_measured_fraction_theta_max .950
_diffrn_measurement_device_type  'MAR Image Plate'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'European Synchrotron Radiation Facility'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     .70000
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_av_sigmaI/netI    .0190
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6678
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    .134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multi-faceted
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .389
_refine_diff_density_min         -.223
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.2(9)
_refine_ls_extinction_coef       .048(9)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         893
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          .0297
_refine_ls_R_factor_gt           .0297
_refine_ls_shift/su_max          .042
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.1021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0740
_reflns_number_gt                891
_reflns_number_total             893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1045.cif
_cod_data_source_block           I
_cod_original_cell_volume        736.1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2011293