Information card for entry 4115137

Structure parameters

• Chemical name: 4b-Hydroxy-4b,6,7,8,10,11-hexahydro-5H-8,11a-diaza- cyclonona[a]indene-9,12-dione, C14 H16 N2 O3
• Formula: C14 H18 N2 O4
• Calculated formula: C14 H18 N2 O4
• SMILES: c1cccc2C3(CCCNC(=O)CCN3C(=O)c12)O.O
• Title of publication: A Photochemical Route for Efficient Cyclopeptide Formation with a Minimum of Protection and Activation Chemistry
• Authors of publication: Axel G. Griesbeck; Thomas Heinrich; Michael Oelgemöller; Johann Lex; Arne Molis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10972 - 10973
• a: 16.65 ± 0.001 Å
• b: 8.338 ± 0.001 Å
• c: 10.177 ± 0.001 Å
• α: 90°
• β: 101.84 ± 0.01°
• γ: 90°
• Cell volume: 1382.8 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No