3-Cyclohexylaminopropane-1-sulfonic acid hemihydrate
Ray J. Butcher; Deschamps, Jeffrey; Acta Crystallographica Section E 62 (2006) o3768–o3770; doi:10.1107/S1600536806030650

data_2210091
_publ_section_title
;
 3-Cyclohexylaminopropane-1-sulfonic acid hemihydrate
;
_journal_coeditor_code           BI2038
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3768
_journal_page_last               o3770
_journal_paper_doi               10.1107/S1600536806030650
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H19 N O3 S, 0.5H2 O'
_chemical_formula_moiety         'C9 H19 N O3 S, 0.5H2 O'
_chemical_formula_sum            'C9 H20 N O3.5 S'
_chemical_formula_weight         230.32
_chemical_name_common            CAPS
_chemical_name_systematic
;
3-cyclohexylaminopropane-1-sulfonic acid hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.206(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.2675(17)
_cell_length_b                   8.1613(4)
_cell_length_c                   19.0984(11)
_cell_measurement_reflns_used    7367
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.50
_cell_volume                     4558.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0409P)^2^+4.8323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                4297
_reflns_number_total             4813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210091
_cod_database_fobs_code          2210091