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

data_2016317
_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'
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_chemical_name_common
;
(3aS*,4S*,5S*,9R*,9aS*)-4-(acetyloxy)-9-[(acetyloxy)methyl]-2,2-dimethyl
perhydrocycloocta[d][1,3]dioxol-5-yl acetate
;
_chemical_name_systematic
;
(3aS*,4R*,8S*,9S*,9aS*)-8,9-diacetoxy-2,2-dimethylcyclooctano[d][1,3]dioxan-
4-ylmethyl acetate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
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_cell_length_b                   26.611(17)
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_cell_measurement_reflns_used    6079
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_computing_cell_refinement       'SAINT (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)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
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_diffrn_reflns_av_R_equivalents  0.0532
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -32
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_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
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_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.5339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             3822
_reflns_threshold_expression     I>2sigma(I)
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_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               2016317
_cod_database_fobs_code          2016317