Information card for entry 1506521

Structure parameters

• Formula: C20 H15 N3 O
• Calculated formula: C20 H15 N3 O
• SMILES: c12cccc3cccc(c13)NC1(C(=O)c3c(cccc3C=C1)N)N2
• Title of publication: Novel photochromic spiroheterocyclic molecules via oxidation of 1,8-diaminonaphthalene.
• Authors of publication: Davis, Riju; Tamaoki, Nobuyuki
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1461 - 1464
• a: 22.607 ± 0.003 Å
• b: 5.3689 ± 0.0008 Å
• c: 24.359 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2956.6 ± 0.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1487
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No