<small>L</small>-Alanine hydrochloride monohydrate
Yamada, Kazuhiko; Sato, Akira; Shimizu, Tadashi; Yamazaki, Toshio; Yokoyama, Shigeyuki; Acta Crystallographica Section E 64 (2008) o806–; doi:10.1107/S1600536808008751

data_2218134
_publ_section_title
;
 <small>L</small>-Alanine hydrochloride monohydrate
;
_journal_coeditor_code           HG2382
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o806
_journal_paper_doi               10.1107/S1600536808008751
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C3 H8 N O2 +, Cl -, H2 O'
_chemical_formula_moiety         'C3 H8 N O2 +, Cl -, H2 O'
_chemical_formula_sum            'C3 H10 Cl N O3'
_chemical_formula_weight         143.57
_chemical_name_common            'L-Alanine hydrochloride monohydrate'
_chemical_name_systematic
;
L-Alanine hydrochloride monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.1925(13)
_cell_length_b                   9.929(2)
_cell_length_c                   11.759(3)
_cell_measurement_reflns_used    902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.94
_cell_measurement_theta_min      7.44
_cell_volume                     723.0(3)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2001)
;
_computing_data_collection
;
SMART for WNT/2000 (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2001)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5762
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         263
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.8189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details 'Flack (1983), 533 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                1452
_reflns_number_total             1467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2382.cif
_cod_data_source_block           I
_cod_database_code               2218134
_cod_database_fobs_code          2218134