Information card for entry 7152692

Structure parameters

• Chemical name: (2-[2-Cyano-2-(2-nitrophenyl)]ethylcyclohex-2-en-1-one)
• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: O=N(=O)c1c(C(CC2=CCCCC2=O)C#N)cccc1
• Title of publication: Baylis-Hillman acetates in organic synthesis: convenient one-pot synthesis of α-carboline framework - a concise synthesis of neocryptolepine.
• Authors of publication: Basavaiah, Deevi; Mallikarjuna Reddy, Daggula
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 44
• Pages of publication: 8774 - 8777
• a: 7.9981 ± 0.0014 Å
• b: 10.353 ± 0.0018 Å
• c: 16.174 ± 0.003 Å
• α: 90°
• β: 92.804 ± 0.003°
• γ: 90°
• Cell volume: 1337.7 ± 0.4 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 25 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: 0.0637
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No