<small>L</small>-Serine methyl ester hydrochloride
Schouten, Arie; Lutz, Martin; Acta Crystallographica Section E 65 (2009) o3026–; doi:10.1107/S1600536809046480

data_2224476
_publ_section_title
;
 <small>L</small>-Serine methyl ester hydrochloride
;
_journal_coeditor_code           VM2012
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3026
_journal_paper_doi               10.1107/S1600536809046480
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C4 H10 N O3 +, Cl -'
_chemical_formula_moiety         'C4 H10 N O3 +, Cl -'
_chemical_formula_sum            'C4 H10 Cl N O3'
_chemical_formula_weight         155.58
_chemical_name_systematic
;
L-Serine methyl ester hydrochloride
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.22645(9)
_cell_length_b                   6.39388(14)
_cell_length_c                   11.6420(4)
_cell_measurement_reflns_used    14244
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      1.75
_cell_volume                     389.044(17)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'EVAL15 (Xian <i>et al.</i>,  2006) and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15456
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details 'Flack (1983), 1600 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.0147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                3242
_reflns_number_total             3449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2012.cif
_cod_data_source_block           I
_cod_original_cell_volume        389.044(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224476
_cod_database_fobs_code          2224476