5-<i>O</i>-Acetylcuauhtemonyl 6-<i>O</i>-2',3'-Epoxy-2'-methylbutyrate
Ahmed, A. A.; Ali, B. A.; Krawiec, M.; Watson, W. H.; Acta Crystallographica Section C 52 (1996) 235–237; doi:10.1107/S0108270195013424

data_2004354
_publ_contact_author
;
      Dr Mariusz Krawiec
      Department of Chemistry
      Texas Christian University
      Fort Worth TX 76129
      USA
;
_publ_section_title
;
 5-<i>O</i>-Acetylcuauhtemonyl 6-<i>O</i>-2',3'-Epoxy-2'-methylbutyrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              235
_journal_page_last               237
_journal_paper_doi               10.1107/S0108270195013424
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         ' C22 H32 O6'
_chemical_formula_sum            'C22 H32 O6'
_chemical_formula_weight         392.49
_chemical_name_common
4-acetoxy-3(2'3'-epoxy-2'-methylbutyroyloxy)cuauhtemone
_chemical_name_systematic
;
Rel-1S,2R,4aS,2'S,3'S-1-acetoxy-2-(2',3'-epoxy-2'-
methylbutyroyloxy)-7-isopropylidene-1,4a-dimethyl-6-decalone
;
_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           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 98.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5104(18)
_cell_length_b                   12.812(3)
_cell_length_c                   13.480(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      39.57
_cell_measurement_theta_min      36.74
_cell_volume                     1113.2(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics
'ORTEP (Johnson, 1976); PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement
'LS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_structure_solution
'TEXSAN; MITHRIL (Molecular Structure Corporation, 1985)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4802
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         79.40
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8534
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
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_refine_ls_number_reflns         1339
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0666
_refine_ls_shift/esd_max         0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F~obs~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0631
_reflns_number_observed          1339
_reflns_number_total             2416
_reflns_observed_criterion       I>=4\s(I)
_cod_data_source_file            bk1143.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 'w=1/\s^2^(F~obs~)' 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^(F~obs~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        ' C22 H32 O6'
_cod_database_code               2004354