Cilansetron hydrochloride monohydrate, modification B (orthorhombic)
Jones, Peter G.; Möller, Hedwig; Finner, Emil; Acta Crystallographica Section E 59 (2003) o41–o43; doi:10.1107/S1600536802022481

data_2201777
_publ_section_title
;
 Cilansetron hydrochloride monohydrate, modification B (orthorhombic)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o41
_journal_page_last               o43
_journal_paper_doi               10.1107/S1600536802022481
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C20 H22 N3 O 1+, Cl 1-, H2 O'
_chemical_formula_moiety         'C20 H22 N3 O 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C20 H24 Cl N3 O2'
_chemical_formula_weight         373.87
_chemical_name_systematic
;
R-(-)-5,6,9,10-tetrahydro-10-
[(2-methyl-1H-imidazol-1-yl)-methyl]-4H-pyrido[3,2,1-jk]-carbazol-11(8H)-one
monohydrochloride monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.396(2)
_cell_length_b                   16.460(3)
_cell_length_c                   30.263(6)
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3684.2(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe-Huber-Siemens area-detector'
_diffrn_measurement_method       \f-scan
_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  0.112
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61630
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.274
_refine_ls_abs_structure_details 'Flack (1983), 2820 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0577
_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^)+(0.018P)^2^+3.9789P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5335
_reflns_number_total             6553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6215.cif
_cod_data_source_block           I
_cod_database_code               2201777
_cod_database_fobs_code          2201777