Similar modes of inclusion in complexes of β-cyclodextrin with sulfonylurea hypoglycemic drugs
Paulidou, Anastasia; Maffeo, Davide; Yannakopoulou, Konstantina; Mavridis, Irene M.; CrystEngComm 12 (2010) 517–; doi:10.1039/b908128c

data_7211511
_publ_section_title
;
 Similar modes of inclusion in complexes of \b-cyclodextrin with
 sulfonylurea hypoglycemic drugs
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              517
_journal_paper_doi               10.1039/b908128c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C90.02 H91 N1.10 O89.52 S0.22'
_chemical_formula_sum            'C90.02 H91 N1.1 O89.52 S0.22'
_chemical_formula_weight         2627.65
_chemical_name_common
;
cyclomaltoheptaose + 3-ethyl-4-methyl-N-(2-(4-((4-
methylcyclohexyl)carbamoyl sulfamoyl)phenyl)ethyl)
sulfamoyl)phenyl)ethyl)-2-oxo-5H-pyrrole-1-carboxamide inclusion complex
;
_chemical_name_systematic
;
cyclomaltoheptaose + 3-ethyl-4-methyl-N-[2-[4-
[(4-methylcyclohexyl)carbamoyl sulfamoyl]phenyl]ethyl]
sulfamoyl]phenyl]ethyl]-2-oxo-5H-pyrrole-1-carboxamide
inclusion complex
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.53(1)
_cell_angle_beta                 113.29(2)
_cell_angle_gamma                99.97(1)
_cell_formula_units_Z            1
_cell_length_a                   18.268(9)
_cell_length_b                   15.504(8)
_cell_length_c                   15.428(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     3751(4)
_computing_cell_refinement       'crystal logic (C. Strouse, unpublished)'
_computing_data_collection       'crystal logic (C. Strouse, unpublished)'
_computing_data_reduction        'REDUCE (UCLA crystallographic package)'
_computing_molecular_graphics
;
graphics program "Mercury", I. J. Bruno, J. C. Cole, P. R. Edgington,
M. K. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor,
Acta Crystallogr., B58, 389-397,2002
graphics program "O" Jones, T. A. & Kjeldgaad, M. (1993)
DeLano WL 'The PyMOL Molecular Graphics System' DeLano Scientific LLC,
San Carlos, CA, USA, http://www.pymol.org
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Synthex p21'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8104
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         2.75
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  40min
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.98
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1359
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.390
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2528
_reflns_number_gt                5866
_reflns_number_total             7512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908128c.txt
_cod_data_source_block           GLP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3751(3)
_cod_original_formula_sum        'C90.02 H91 N1.10 O89.52 S0.22'
_cod_database_code               7211511