Pseudopolymorphism in Tetradeca-2,6-O-methyl-β-cyclodextrin: The Crystal Structures for Two New Hydrates Conformational Variability in the Alkylated β-Cyclodextrin Molecule
John J. Stezowski; William Parker; Sherri Hilgenkamp; Maria Gdaniec; Journal of the American Chemical Society 123 (2001) 3919–3926; doi:10.1021/ja002164l

data_4115481
_publ_contact_author_address
;
Department of Chemistry
University of Nebraska
Lincoln, NE 68588-0304, USA
;
_publ_contact_author_email       jstezowski1@unl.edu
_publ_contact_author_fax         (402)472-0168
_publ_contact_author_name        'Stezowski, John J.'
_publ_contact_author_phone       (402)472-8570
_publ_section_title
;
 Pseudopolymorphism in Tetradeca-2,6-O-methyl-\b-cyclodextrin: The Crystal
 Structures for Two New Hydrates Conformational Variability in the
 Alkylated \b-Cyclodextrin Molecule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3919
_journal_page_last               3926
_journal_paper_doi               10.1021/ja002164l
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         C56H98O35-1.08H2O
_chemical_formula_sum            'C56 H98 O36.078'
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_cell_angle_beta                 90.000(9)
_cell_angle_gamma                90.000(9)
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_cell_length_b                   17.4100(17)
_cell_length_c                   29.760(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     6905.5(12)
_computing_cell_refinement       xtal
_computing_data_collection       Siemens
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Siemens P21 Diffractometer'
_diffrn_measurement_method       '\w-scan backgroun time = scan time'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       0
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_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.6
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_refine_diff_density_max         .461
_refine_diff_density_min         -.364
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_gt           .07
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_refine_ls_structure_factor_coef Fsqd
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_refine_ls_wR_factor_ref         .116
_reflns_d_resolution_high        .769
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_reflns_number_gt                3934
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_reflns_threshold_expression     'Fsqd >  .00 sig(Fsqd)'
_cod_data_source_file            ja002164l_1.cif
_cod_data_source_block           Tetradeca-2,6-O-methyl-?-cyclodextrin.1.08H2O
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_sg_symbol_Hall     p_2ac_2ab
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_cod_database_fobs_code          4115481