Crystallography Open Database

Information card for entry 2004847

2004846 << 2004847 >> 2004848

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Coordinates	2004847.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1RS,2SR,6SR,7SR,8SR)1-acetoxy-3-oxatricyclo[6.5.0.0^2,7^]tridecan-6,7-diol
Formula	C14 H22 O5
Calculated formula	C14 H22 O5
SMILES	CC(=O)O[C@]12CCCCC[C@H]1[C@]1([C@@H]2OCC[C@@H]1O)O.CC(=O)O[C@@]12CCCCC[C@@H]1[C@@]1([C@H]2OCC[C@H]1O)O
Title of publication	Structural Aspects of the Transposition Reaction of Oxatricyclo[6.5.0.0^2,7^]tridecane-6,7-diol Monomesylate
Authors of publication	Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mercier-Girardot, S.; Caubère, P.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	5
Pages of publication	1243 - 1248
a	7.909 ± 0.003 Å
b	12.608 ± 0.009 Å
c	15.303 ± 0.011 Å
α	112.13 ± 0.04°
β	104.58 ± 0.05°
γ	91.52 ± 0.04°
Cell volume	1355.4 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for all reflections	0.098
Weighted residual factors for significantly intense reflections	0.0845
Goodness-of-fit parameter for all reflections	0.932
Goodness-of-fit parameter for significantly intense reflections	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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