Crystallography Open Database

Information card for entry 2004848

2004847 << 2004848 >> 2004849

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Coordinates	2004848.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1SR,2SR,6RS,7RS) 2-acetoxy-10-oxatricyclo[5.3.1.0^2,6^]undecan-11-one
Formula	C12 H16 O4
Calculated formula	C12 H16 O4
SMILES	O1[C@@H]2C(=O)[C@H](CC1)[C@@H]1[C@@]2(OC(=O)C)CCC1.O1[C@H]2C(=O)[C@@H](CC1)[C@H]1[C@]2(OC(=O)C)CCC1
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	14.815 ± 0.002 Å
b	14.264 ± 0.002 Å
c	10.55 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2229.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for all reflections	0.1309
Weighted residual factors for significantly intense reflections	0.1076
Goodness-of-fit parameter for all reflections	1.123
Goodness-of-fit parameter for significantly intense reflections	1.119
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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