Information card for entry 2236240

Structure parameters

• Chemical name: 1'-Benzylspiro[chromene-2,4'-piperidine]-4-carbonitrile
• Formula: C21 H20 N2 O
• Calculated formula: C21 H20 N2 O
• SMILES: O1C2(C=C(c3c1cccc3)C#N)CCN(CC2)Cc1ccccc1
• Title of publication: 1'-Benzylspiro[chromene-2,4'-piperidine]-4-carbonitrile
• Authors of publication: Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2732
• a: 15.1666 ± 0.0009 Å
• b: 10.0472 ± 0.0006 Å
• c: 12.436 ± 0.0008 Å
• α: 90°
• β: 113.931 ± 0.002°
• γ: 90°
• Cell volume: 1732.11 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1039
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes