(1<i>R</i>,4<i>S</i>,8<i>R</i>,12<i>S</i>,13<i>S</i>,14<i>R</i>,16<i>S</i>,17<i>R</i>,19<i>R</i>)-14-Hydroxy-7,7,17-trimethyl-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadec-19-yl acetate
Shi, Hao; Acta Crystallographica Section E 63 (2007) o4495–o4495; doi:10.1107/S1600536807053317

data_2215888
_publ_section_title
;(1<i>R</i>,4<i>S</i>,8<i>R</i>,12<i>S</i>,13<i>S</i>,14<i>R</i>,16<i>S</i>,17<i>R</i>,19<i>R</i>)-14-Hydroxy-7,7,17-trimethyl-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadec-19-yl
 acetate
;
_journal_coeditor_code           DN2250
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4495
_journal_page_last               o4495
_journal_paper_doi               10.1107/S1600536807053317
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H28 O8'
_chemical_formula_moiety         'C22 H28 O8'
_chemical_formula_sum            'C22 H28 O8'
_chemical_formula_weight         420.44
_chemical_name_systematic
;
(1<i>R</i>,4<i>S</i>,8<i>R</i>,12<i>S</i>,13<i>S</i>,14<i>R</i>,16<i>S</i>,
17<i>R</i>,19<i>R</i>)-14-Hydroxy-7,7,17-trimethyl-2,9,18-trioxo-3,10-
dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadec-19-yl acetate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9500(11)
_cell_length_b                   13.7531(16)
_cell_length_c                   25.377(3)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.925
_cell_measurement_theta_min      2.184
_cell_volume                     4170.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20027
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+1.1127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2948
_reflns_number_total             4122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2250.cif
_cod_data_source_block           I
_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:

'_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 
;
_cod_database_code               2215888
_cod_database_fobs_code          2215888