Information card for entry 1506248

Structure parameters

• Formula: C16 H12 N2 O2
• Calculated formula: C16 H12 N2 O2
• SMILES: O=c1n(c(ccc1)C#N)CC#Cc1ccc(OC)cc1
• 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: 4.4469 ± 0.0004 Å
• b: 11.4613 ± 0.001 Å
• c: 26.073 ± 0.002 Å
• α: 90°
• β: 93.528 ± 0.002°
• γ: 90°
• Cell volume: 1326.35 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No