Methyl 7α,12α-Dihydroxy-3α-methacryloylamino-5β-cholan-24-oate
Akram, M.; Denike, J. K.; Bélanger-Gariépy, F.; Zhu, X.-X.; Acta Crystallographica Section C 52 (1996) 2905–2907; doi:10.1107/S0108270196007809

data_2005617
_publ_contact_author
;
    Dr Xiao Xia Zhu
    D\'epartement de Chimie
    Universit\'e de Montr\'eal
    C.P. 6128, Succ. Centre-ville
    Montr\'eal, Qu\'ebec
    Canada H3C 3J7
;
_publ_section_title
;
 Methyl 7\a,12\a-Dihydroxy-3\a-methacryloylamino-5\b-cholan-24-oate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2905
_journal_page_last               2907
_journal_paper_doi               10.1107/S0108270196007809
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C29 H47 N O5'
_chemical_formula_sum            'C29 H47 N O5'
_chemical_formula_weight         489.70
_chemical_name_systematic
;
Methyl 3\a-methacryloylamino-7\a,12\a-dihydroxy-5\b-cholanoate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'SHELXL-93 (Sheldrick,1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.303(2)
_cell_length_b                   18.668(4)
_cell_length_c                   13.090(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      20.00
_cell_volume                     2771.3(9)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRC-2, NRC-2A (Ahmed, Hall, Pippy & Huber, 1973)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20602
_diffrn_reflns_theta_max         69.83
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  30
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.135
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.10(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.942
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment
'H-atom parameters riding, C-H 0.96-0.98, N-H 0.86, O-H 0.82\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10486
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.942
_refine_ls_restrained_S_obs      1.001
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_obs          0.0381
_refine_ls_shift/esd_max         0.307
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0446P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0896
_refine_ls_wR_factor_obs         0.0853
_reflns_number_observed          8526
_reflns_number_total             10486
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1198.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0446P)^2^] 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^)+(0.0446P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005617