Information card for entry 2206378

Structure parameters

• Chemical name: 2-Amino-5-[4-(octylamino)phenyl]cyclohepta-2,4,6-trien-1-one
• Formula: C21 H28 N2 O
• Calculated formula: C21 H28 N2 O
• SMILES: O=c1c(N)ccc(cc1)c1ccc(NCCCCCCCC)cc1
• Title of publication: 2-Amino-5-[4-(octylamino)phenyl]cyclohepta-2,4,6-trien-1-one
• Authors of publication: Kubo, Kanji; Matsumoto, Taisuke; Katahira, Kouki; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2750 - o2752
• a: 7.691 ± 0.002 Å
• b: 14.882 ± 0.004 Å
• c: 16.948 ± 0.005 Å
• α: 77.2 ± 0.014°
• β: 77.262 ± 0.014°
• γ: 80.658 ± 0.014°
• Cell volume: 1831.9 ± 0.9 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No