Crystallography Open Database

Information card for entry 2003451

2003450 << 2003451 >> 2003452

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Coordinates	2003451.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H14 O3
Calculated formula	C12 H14 O3
SMILES	O=C1O[C@@H]([C@H]1C(=O)C1C2(CC2)C21CC2)C.O=C1O[C@H]([C@@H]1C(=O)C1C2(CC2)C21CC2)C
Title of publication	<i>trans</i>-2-[(Dispiro[2.0.2.1]hept-7-yl)carbonyl]-3-methyl-β-propiolactone
Authors of publication	Yufit, D. S.; Kozhushkov, S. I.; de Mejere, A.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	5
Pages of publication	948 - 950
a	8 ± 0.004 Å
b	10.162 ± 0.004 Å
c	7.198 ± 0.002 Å
α	107.69 ± 0.03°
β	100.23 ± 0.03°
γ	73.48 ± 0.03°
Cell volume	531.8 ± 0.4 Å³
Cell temperature	123 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 significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.037
Goodness-of-fit parameter for significantly intense reflections	2.78
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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