Information card for entry 1506249

Structure parameters

• Formula: C15 H10 N2 O
• Calculated formula: C15 H10 N2 O
• SMILES: O=c1n2Cc3cc4c(nc3c2ccc1)cccc4
• Title of publication: Synthesis of the parent and substituted tetracyclic ABCD ring cores of camptothecins via 1-(3-aryl-2-propynyl)- 1,6-dihydro-6-oxo-2-pyridinecarbonitriles.
• Authors of publication: Dai, Weixiang; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4665 - 4667
• a: 13.961 ± 0.002 Å
• b: 4.8222 ± 0.0007 Å
• c: 17.468 ± 0.003 Å
• α: 90°
• β: 108.14 ± 0.002°
• γ: 90°
• Cell volume: 1117.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0983
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No