(<i>S</i>)-2-[(2-Hydroxybenzyl)azaniumyl]-4-(methylsulfanyl)butanoate
Brancatelli, Giovanna; Bruno, Giuseppe; Nicoló, Francesco; Canfora, Loredana; Ruisi, Giuseppe; Acta Crystallographica Section E 67 (2011) o1366–o1367; doi:10.1107/S1600536811016564

data_2230318
_publ_section_title
;
 (<i>S</i>)-2-[(2-Hydroxybenzyl)azaniumyl]-4-(methylsulfanyl)butanoate
;
_journal_coeditor_code           FY2002
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1366
_journal_page_last               o1367
_journal_paper_doi               10.1107/S1600536811016564
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H17 N O3 S'
_chemical_formula_moiety         'C12 H17 N O3 S'
_chemical_formula_sum            'C12 H17 N O3 S'
_chemical_formula_weight         255.33
_chemical_name_systematic
;
(<i>S</i>)-2-[(2-Hydroxybenzyl)azaniumyl]-4-(methylsulfanyl)butanoate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.200(3)
_cell_angle_beta                 90.780(3)
_cell_angle_gamma                96.849(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3221(2)
_cell_length_b                   5.8369(2)
_cell_length_c                   10.5564(5)
_cell_measurement_reflns_used    4292
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      3.55
_cell_volume                     322.10(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7430
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         3.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prysmatic
_exptl_crystal_F_000             136
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.412
_refine_ls_abs_structure_details
;
Assigned from the known absolute structure of the starting material;
the Flack (1983) parameter is consistent with this assignment,
1119 Friedel-pairs
;
_refine_ls_abs_structure_Flack   0.12(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+0.1553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.179
_reflns_number_gt                1966
_reflns_number_total             2324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2002.cif
_cod_data_source_block           I
_cod_database_code               2230318
_cod_database_fobs_code          2230318