Packing in three cyclooctitol acetates
Goverdhan Mehta; Saikat Sen; Kotapalli Pallavi; Acta Crystallographica Section C 63 (2007) o726–o728; doi:10.1107/S0108270107048664

data_2016318
_publ_section_title
;
 Packing in three cyclooctitol acetates
;
_journal_coeditor_code           GA3073
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o726
_journal_page_last               o728
_journal_paper_doi               10.1107/S0108270107048664
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H28 O8'
_chemical_formula_moiety         'C18 H28 O8'
_chemical_formula_structural     'C18 H28 O8'
_chemical_formula_sum            'C18 H28 O8'
_chemical_formula_weight         372.40
_chemical_name_common
;
(3aS,4R,6S,9R,9aS)-4-(acetyloxy)-9-[(acetyloxy)methyl]-2,2-dimethylperhydro
cycloocta[d][1,3]dioxol-6-yl acetate
;
_chemical_name_systematic
;
(3aS,4R,7S,9R,9aS)-
7,9-diacetoxy-2,2-dimethylcyclooctano[d][1,3]dioxan-4-ylmethyl acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 74.547(4)
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_cell_length_a                   7.7179(16)
_cell_length_b                   11.486(2)
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_cell_measurement_temperature    291(2)
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_cell_volume                     973.6(3)
_computing_cell_refinement       'SMART (Bruker, 1998)'
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_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and
CAMERON (Watkin <i>et al.</i>,  1993)
;
_computing_publication_material  'PLATON (Spek, 2003)'
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_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
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_diffrn_radiation_monochromator  graphite
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;
;
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_exptl_absorpt_coefficient_mu    0.100
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1322
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_reflns_threshold_expression     I>2sigma(I)
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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               2016318
_cod_database_fobs_code          2016318