Information card for entry 8101565

Structure parameters

• Formula: C16 H9 N O6
• Calculated formula: C16 H9 N O6
• SMILES: c1(ccc(/C(=C2\c3c(C(=O)OC2=O)cccc3)O)cc1)N(=O)=O
• Title of publication: Crystal structure of 4-(α-hydroxy-p-nitrobenzyl)isochroman-1,3-dione, C~16~H~9~NO~6~
• Authors of publication: Kakou-Yao, R.; Saba, A.; Ebby, N.; Aycard, J. P.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 4
• Pages of publication: 481 - 482
• a: 5.553 ± 0.001 Å
• b: 7.692 ± 0.001 Å
• c: 15.676 ± 0.001 Å
• α: 90 ± 0.01°
• β: 92.812 ± 0.001°
• γ: 90 ± 0.01°
• Cell volume: 668.8 ± 0.2 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.213
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No