Crystalline forms and aqueous solubilities of an IBS drug, tegaserod
Srivijaya, R.; Vishweshwar, Peddy; Sreekanth, B. R.; Vyas, K.; CrystEngComm 10 (2008) 283–; doi:10.1039/b714374p

data_7201736
_publ_section_title
;
 Crystalline forms and aqueous solubilities of an IBS drug, tegaserod
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              283
_journal_paper_doi               10.1039/b714374p
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C16 H23 N5 O '
_chemical_formula_sum            'C16 H23 N5 O'
_chemical_formula_weight         301.39
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.395(4)
_cell_length_b                   11.218(6)
_cell_length_c                   20.202(10)
_cell_measurement_reflns_used    5279
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.8
_cell_volume                     1675.9(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'X-seed 2.0'
_computing_publication_material  'CrystalStructure 3.8.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17553
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2197
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.0092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
2140.2800 2913.0300 779.5100
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                929
_reflns_number_total             2197
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b714374p.txt
_cod_data_source_block           '__Tegaserodfreebase'
_cod_original_formula_sum        'C16 H23 N5 O '
_cod_database_code               7201736