Information card for entry 8100114

Structure parameters

• Formula: C13 H11 Cl O4
• Calculated formula: C13 H11 Cl O4
• SMILES: ClC1=CC(=O)c2c(C1=O)c(O)c(c(OC)c2)CC
• Title of publication: Crystal structure of 3-chloro-6-ethyl-5-hydroxy-7-methoxy-1,4-naphthoquinone, C~13~H~11~ClO~4~
• Authors of publication: Peters, K.; Peters, E.-M.; Klein, I.; Spitzner, D.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2004
• Journal volume: 219
• Journal issue: 3
• Pages of publication: 241 - 242
• a: 11.322 ± 0.002 Å
• b: 5.255 ± 0.001 Å
• c: 19.718 ± 0.002 Å
• α: 90°
• β: 91.87 ± 0.01°
• γ: 90°
• Cell volume: 1172.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No