Hydrated Structures of <i>N</i>-Methylated Cholamide Derivatives
Wahle, M. C.; Byrn, S. R.; Acta Crystallographica Section C 53 (1997) 334–339; doi:10.1107/S0108270196013145

data_2005971
_publ_section_title
;
 Hydrated Structures of <i>N</i>-Methylated Cholamide Derivatives
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              334
_journal_page_last               339
_journal_paper_doi               10.1107/S0108270196013145
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C25 H43 N1 O4,1.5H2 O1'
_chemical_formula_structural     'C25 H43 N1 O4, H3 O1.50'
_chemical_formula_sum            'C25 H46 N O5.5'
_chemical_formula_weight         448.64
_chemical_name_systematic
;
N-methyl-3\a,7\a,12\a-Trihydroxy-5\b-cholan-24-amide Sesquihydrate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source
;
International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and
6.1.1.4)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8089(9)
_cell_length_b                   38.7649(10)
_cell_length_c                   7.887(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      43
_cell_measurement_theta_min      21
_cell_volume                     5139(3)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX MolEN'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR (Altomare et al., 1994) (direct methods)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       Enraf_Nonius_CAD4
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            4436
_diffrn_reflns_theta_max         61.08
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        2.85
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'known fragment'
_refine_ls_extinction_coef       0.70E-3
_refine_ls_extinction_method     SHELXL93_(Sheldrick_1993)
_refine_ls_goodness_of_fit_all   1.200
_refine_ls_goodness_of_fit_obs   1.224
_refine_ls_hydrogen_treatment
'H atoms not refined (U = 1.3U~eq~ of bonding atom)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.165
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1005P)^2^+0.6139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.237
_refine_ls_wR_factor_obs         0.165
_reflns_number_observed          2367
_reflns_number_total             4436
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            bk1286.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1005P)^2^+0.6139P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1005P)^2^+0.6139P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5139.(3)
_cod_original_formula_sum        'C25 H43 N1 O4,1.5(H2 O1)'
_cod_database_code               2005971