Information card for entry 2237156

Structure parameters

• Chemical name: 2-[4-(Morpholin-4-ylmethyl)phenyl]benzonitrile
• Formula: C18 H18 N2 O
• Calculated formula: C18 H18 N2 O
• SMILES: O1CCN(CC1)Cc1ccc(cc1)c1c(cccc1)C#N
• Title of publication: 2-[4-(Morpholin-4-ylmethyl)phenyl]benzonitrile
• Authors of publication: Meti, Gangadhar Y.; Kamble, R. R; Ravi, A. J.; Arunkashi, H. K.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o129
• a: 21.1079 ± 0.0005 Å
• b: 8.1358 ± 0.0001 Å
• c: 9.0793 ± 0.0002 Å
• α: 90°
• β: 100.833 ± 0.001°
• γ: 90°
• Cell volume: 1531.4 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes