Information card for entry 4027738

Structure parameters

• Formula: C13 H11 N O3
• Calculated formula: C13 H11 N O3
• SMILES: n1ccc2OC=Cc3c2c1c(c(c3)OC)OC
• Title of publication: Synthesis of Two Unnatural Oxygenated Aaptaminoids
• Authors of publication: Giorgio Abbiati; Arjana Doda; Monica Dell'Acqua; Valentina Pirovano; Diego Facoetti; Silvia Rizzato; Elisabetta Rossi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10461 - 10467
• a: 8.334 ± 0.002 Å
• b: 16.239 ± 0.004 Å
• c: 8.456 ± 0.002 Å
• α: 90°
• β: 111.019 ± 0.004°
• γ: 90°
• Cell volume: 1068.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No