Crystallography Open Database

Information card for entry 1200021

1200020 << 1200021 >> 1500001

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Coordinates	1200021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O7
Calculated formula	C16 H12 O7
SMILES	O1c2c(C(=O)C=C1Oc1ccc(O)cc1)c(O)c(OC)c(O)c2
Title of publication	Structure of Capillarisin
Authors of publication	Fujii, Isao; Hirayama, Noriaki
Journal of publication	Analytical Sciences: X-ray Structure Analysis Online
Year of publication	2003
Journal volume	19
Pages of publication	X63 - X64
a	12.4556 ± 0.0004 Å
b	11.41 ± 0.0007 Å
c	9.8681 ± 0.0007 Å
α	90°
β	101.318 ± 0.004°
γ	90°
Cell volume	1375.2 ± 0.1 Å³
Cell temperature	297 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.21
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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