Information card for entry 1101056

Structure parameters

• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: C1Oc2ccc(cc2O1)/C=C/C(=O)NCC=C
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Whitby, Richard J.; Hunter, Rupert
• Journal of publication: private communication
• a: 6.8078 ± 0.0001 Å
• b: 9.3184 ± 0.0002 Å
• c: 17.5481 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1113.21 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No