Crystallography Open Database

Information card for entry 2009914

2009913 << 2009914 >> 2009915

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Coordinates	2009914.cif
Original IUCr paper	HTML

Structure parameters

Formula	C18 H18 O6
Calculated formula	C18 H18 O6
SMILES	COc1cc(OC)c2c(c1)c(OC)c1c(c2OC)c(=O)oc(c1)C
Title of publication	An isocoumarin derivative from <i>Paepalanthus bromelioides</i>
Authors of publication	Tomita, K.; Vilegas, W.
Journal of publication	Acta Crystallographica Section C
Year of publication	1994
Journal volume	50
Journal issue	8
Pages of publication	1269 - 1271
a	7.437 ± 0.001 Å
b	9.336 ± 0.001 Å
c	12.402 ± 0.002 Å
α	106.32 ± 0.01°
β	106.07 ± 0.01°
γ	95.21 ± 0.01°
Cell volume	780.7 ± 0.2 Å³
Cell temperature	295 ± 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 significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.031
Goodness-of-fit parameter for significantly intense reflections	3.21
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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