Crystallography Open Database

Information card for entry 2202343

2202342 << 2202343 >> 2202344

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Coordinates	2202343.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-Carboxymellein
Formula	C11 H10 O5
Calculated formula	C11 H10 O5
SMILES	OC(=O)c1ccc(O)c2c1C[C@@H](OC2=O)C
Title of publication	8-Hydroxy-(S)-3-methyl-1-oxoisochromane-5-carboxylic acid (5-carboxymellein)
Authors of publication	Wang, Jian-Feng; Fang, Mei-Juan; Zhao, Yu-Fen; Huang, Yao-Jian; Su, Wen-Jin; Ng, Seik Weng
Journal of publication	Acta Crystallographica, Section E: Structure Reports Online
Year of publication	2003
Journal volume	59
Journal issue	8
Pages of publication	m1208 - m1209
a	7.3351 ± 0.0004 Å
b	9.051 ± 0.0005 Å
c	7.4211 ± 0.0005 Å
α	90°
β	101.723 ± 0.003°
γ	90°
Cell volume	482.41 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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