Information card for entry 2235969

Structure parameters

• Chemical name: 4-{[(1<i>S</i>,2<i>R</i>)-2-Hydroxyindan-1-yl]amino}pent-3-en-2-one
• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: N(/C(C)=C\C(=O)C)[C@H]1c2ccccc2C[C@H]1O
• Title of publication: 4-{[(1<i>S</i>,2<i>R</i>)-2-Hydroxyindan-1-yl]amino}pent-3-en-2-one
• Authors of publication: Park, Ka Hyun; Go, Min Jeong; Lee, Hwi Hyun; Kim, Sungae; Lee, Junseong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2455
• a: 8.3472 ± 0.0005 Å
• b: 11.2211 ± 0.0007 Å
• c: 13.4104 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1256.08 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes