<small>L</small>-Alanine methyl ester hydrochloride monohydrate
Lutz, Martin; Schouten, Arie; Acta Crystallographica Section E 67 (2011) o586–; doi:10.1107/S160053681100420X

data_2229364
_publ_section_title
;
 <small>L</small>-Alanine methyl ester hydrochloride monohydrate
;
_journal_coeditor_code           EZ2229
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o586
_journal_paper_doi               10.1107/S160053681100420X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C4 H10 N O2 +, Cl -, H2 O'
_chemical_formula_moiety         'C4 H10 N O2 +, Cl -, H2 O'
_chemical_formula_sum            'C4 H12 Cl N O3'
_chemical_formula_weight         157.60
_chemical_name_common
;
L-Alanine methyl ester hydrochloride monohydrate
;
_chemical_name_systematic
;
(2R)-1-methoxy-1-oxopropan-2-aminium chloride monohydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.833(4)
_cell_angle_beta                 93.533(3)
_cell_angle_gamma                92.112(4)
_cell_formula_units_Z            1
_cell_length_a                   4.9461(4)
_cell_length_b                   6.0134(4)
_cell_length_c                   6.6853(5)
_cell_measurement_reflns_used    5169
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.47
_cell_volume                     194.00(3)
_computing_cell_refinement       'PEAKREF (Schreurs, 2008)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;<i>Eval15</i> (Schreurs <i>et al.</i>, 2010) and
TWINABS-2008/4 (Sheldrick, 2008<i>a</i>)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'manual editing of SHELXL CIF file'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11388
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS-2008/4; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             84
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.0041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                3180
_reflns_number_total             3213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2229.cif
_cod_data_source_block           I
_cod_original_cell_volume        194.00(2)
_cod_database_code               2229364
_cod_database_fobs_code          2229364