(2<i>R</i>,4<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid monohydrate
Song, Zhong-Cheng; Guo, Ying; Liu, Wen-Hong; Hu, Li-Chun; Cai, Sheng-Nan; Acta Crystallographica Section E 66 (2010) o2934–; doi:10.1107/S1600536810042133

data_2228138
_publ_section_title
;
 (2<i>R</i>,4<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic
 acid monohydrate
;
_journal_coeditor_code           XU5054
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2934
_journal_paper_doi               10.1107/S1600536810042133
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H18 Cl N O4 S, H2 O'
_chemical_formula_moiety         'C15 H18 Cl N O4 S, H2 O'
_chemical_formula_sum            'C15 H20 Cl N O5 S'
_chemical_formula_weight         361.83
_chemical_name_systematic
;
(2<i>R</i>,4<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-2-(3-chlorophenyl)-
1,3-thiazolidine-4-carboxylic acid monohydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2460(16)
_cell_length_b                   5.9660(12)
_cell_length_c                   18.132(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     879.0(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3417
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.9317
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.279
_refine_ls_abs_structure_details 'Flack (1983), 1451 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.11(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0664P)^2^+0.2379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                2169
_reflns_number_total             3182
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228138
_cod_database_fobs_code          2228138