(1<i>R</i>,4<i>S</i>,8<i>R</i>,9<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>)-17-[(Ethylsulfanyl)methyl]-9,14-dihydroxy-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadecan-19-yl acetate acetone solvate
Shi, Hao; Sun, Hong Xiang; Acta Crystallographica Section E 65 (2009) o202–; doi:10.1107/S1600536808043341

data_2220645
_publ_section_title
;(1<i>R</i>,4<i>S</i>,8<i>R</i>,9<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>)-17-[(Ethylsulfanyl)methyl]-9,14-dihydroxy-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadecan-19-yl
 acetate acetone solvate
;
_journal_coeditor_code           TK2336
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o202
_journal_paper_doi               10.1107/S1600536808043341
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C24 H32 O8 S, C3 H6 O'
_chemical_formula_sum            'C27 H38 O9 S'
_chemical_formula_weight         538.63
_chemical_name_systematic
;(1<i>R</i>,4<i>S</i>,8<i>R</i>,9<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>)-17-[(Ethylsulfanyl)methyl]-9,14-dihydroxy-
7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]
nonadecan-19-yl acetate acetone solvate
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6258(12)
_cell_length_b                   11.4825(18)
_cell_length_c                   22.265(2)
_cell_measurement_reflns_used    3142
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.6
_cell_volume                     2716.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11871
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'Flack (1983), 2053 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.044
_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^)+(0.0474P)^2^+0.2952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                3201
_reflns_number_total             4774
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2336.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               2220645
_cod_database_fobs_code          2220645