Methyl 2α,3β,23-Triacetoxyurs-12,18-dien-28-oate
Cox, P. J.; Durham, D. G.; Liu, X.; Richards, R. M. E.; Acta Crystallographica Section C 51 (1995) 2135–2137; doi:10.1107/S0108270195005774

data_2003989
_publ_contact_author
; Dr Philip J. Cox
  School of Pharmacy
  The Robert Gordon University
  Schoolhill
  Aberdeen AB9 1FR
  Scotland
;
_publ_section_title
;
 Methyl 2\a,3\b,23-Triacetoxyurs-12,18-dien-28-oate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2135
_journal_page_last               2137
_journal_paper_doi               10.1107/S0108270195005774
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see prep'
_chemical_formula_sum            'C37 H54 O8'
_chemical_formula_weight         626.80
_chemical_melting_point          489.1(10)
_chemical_name_systematic
;
 Methyl 2\a,3\b,23-triacetoxyurs-12,18-dien-28-oate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.243(6)
_cell_length_b                   15.384(6)
_cell_length_c                   29.716(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      1.88
_cell_volume                     6968(4)
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      120.0(2)
_diffrn_measurement_device
;Delft Instruments FAST diffractometer with Oxford Cryosystem low-temperature
device (Cosier & Glazer, 1986)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_sigmaI/netI    0.2198
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24211
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   1.4(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.644
_refine_ls_goodness_of_fit_obs   0.898
_refine_ls_hydrogen_treatment
;H-atom treatment: riding mode, common temperature factors for methyl and
non-methyl H atoms
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         10435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.685
_refine_ls_restrained_S_obs      0.898
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         1.429
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0891
_refine_ls_wR_factor_obs         0.0747
_reflns_number_observed          4696
_reflns_number_total             10439
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1010.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_chemical_melting_point' value '215-217\%C' was changed to
'489.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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^)]' 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^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003989