Information card for entry 2202343

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 ų
• 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 Fobs: No