<i>S</i>-Benzyl-<small>L</small>-cysteine
Troup, Susan D.; Ward, Mark F.; Jaspars, Marcel; Harrison, William T. A.; Acta Crystallographica Section E 57 (2001) o535–o537; doi:10.1107/S1600536801008340

data_2200281
_publ_section_title
;
 <i>S</i>-Benzyl-<small>L</small>-cysteine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o535
_journal_page_last               o537
_journal_paper_doi               10.1107/S1600536801008340
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C10 H13 N O2 S'
_chemical_formula_moiety         'C10 H13 N O2 S'
_chemical_formula_sum            'C10 H13 N O2 S'
_chemical_formula_weight         211.28
_chemical_melting_point          481
_chemical_name_systematic        S-benzyl-L-cysteine
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8950(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4224(2)
_cell_length_b                   5.09470(10)
_cell_length_c                   21.5510(7)
_cell_measurement_reflns_used    18971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1030.77(4)
_computing_cell_refinement       'KappaCCD Software'
_computing_data_collection       'KappaCCD Software (Nonius, 1999)'
_computing_data_reduction        'KappaCCD Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'combination of \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1588
_diffrn_reflns_av_sigmaI/netI    .1380
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12824
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .287
_exptl_absorpt_correction_T_max  .989
_exptl_absorpt_correction_T_min  .987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Enraf-Nonius, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             448
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         .418
_refine_diff_density_min         -.536
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.19(10)
_refine_ls_extinction_coef       .011(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4668
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .994
_refine_ls_R_factor_all          .095
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0732P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .160
_reflns_number_gt                3425
_reflns_number_total             4668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200281
_cod_database_fobs_code          2200281