Crystallography Open Database

Information card for entry 2006999

2006998 << 2006999 >> 2007000

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Structure parameters

Formula	C18 H22 O4 S
Calculated formula	C18 H22 O4 S
SMILES	S(C(=C1\C(=O)OC(OC1=O)(C)C)/c1ccc(cc1)C(C)(C)C)C
Title of publication	Two Methylsulfanylmethylene Derivatives of Meldrum's Acid
Authors of publication	Gould, Robert O.; Harris, Steven G.; McNab, Hamish; Parsons, Simon; Withell, Kirsti
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	2
Pages of publication	234 - 236
a	9.4818 ± 0.0009 Å
b	9.7365 ± 0.0004 Å
c	10.6089 ± 0.001 Å
α	93.469 ± 0.008°
β	113.697 ± 0.005°
γ	97.89 ± 0.008°
Cell volume	881.08 ± 0.13 Å³
Cell temperature	220 ± 0.2 K
Ambient diffraction temperature	220 ± 0.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0402
Goodness-of-fit parameter for significantly intense reflections	1.1073
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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