Information card for entry 7207108

Structure parameters

• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: O(c1nc2ccccc2cc1C=O)c1ccc(cc1)C
• Title of publication: Strength from weakness: The role of CH…N hydrogen bond in the formation of wave-like topology in crystals of aza-heterocycles
• Authors of publication: Shivakumar, Kota; Vidyasagar, Adiyala; Naidu, Andra; Gonnade, Rajesh G.; Sureshan, Kana M.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 519
• a: 4.738 ± 0.002 Å
• b: 9.523 ± 0.005 Å
• c: 14.954 ± 0.007 Å
• α: 91.602 ± 0.009°
• β: 96.669 ± 0.009°
• γ: 94.446 ± 0.009°
• Cell volume: 667.7 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No