Crystal Structure of Ketotifen Fumarate
Akimoto, Toshio; Hirayama, Noriaki; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x25–x26; doi:10.2116/analscix.19.x25

data_1100662
_publ_section_title
;
 Crystal Structure of Ketotifen Fumarate
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x25
_journal_page_last               x26
_journal_paper_doi               10.2116/analscix.19.x25
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C23 H23 N O5 S'
_chemical_formula_sum            'C23 H23 N O5 S'
_chemical_formula_weight         425.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.054(2)
_cell_angle_beta                 81.034(3)
_cell_angle_gamma                88.4315(7)
_cell_formula_units_Z            4
_cell_length_a                   10.0901(6)
_cell_length_b                   11.7760(7)
_cell_length_c                   18.8200(7)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      67.8
_cell_measurement_theta_min      5.9
_cell_volume                     2123.6(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8826
_diffrn_measured_fraction_theta_max 0.8826
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22422
_diffrn_reflns_theta_full        68.14
_diffrn_reflns_theta_max         68.14
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     593
_refine_ls_number_reflns         3154
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0047Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                3116
_reflns_number_total             6850
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C23 H23 N O5 S '
_cod_database_code               1100662