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_7201735
_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 H24 N5 O, C6 H4 N O2, C H4 O'
_chemical_formula_sum            'C23 H32 N6 O4'
_chemical_formula_weight         456.54
_chemical_melting_point          466.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.445(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.7496(9)
_cell_length_b                   19.3384(12)
_cell_length_c                   13.2982(10)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     2438.5(3)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.039
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27589
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       634(25)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5398
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
4218.2300 5765.9500 1573.5200
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                3175
_reflns_number_total             5398
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b714374p.txt
_cod_data_source_block           Tegaserod_nicotinate_MeOH
_cod_original_formula_sum        'C23 H32 N6 O4 '
_cod_database_code               7201735