Information card for entry 1506524

Structure parameters

• Formula: C20 H15 N3 O
• Calculated formula: C20 H15 N3 O
• SMILES: c1ccc2c3c1cccc3NC(=C1C(=O)c3c(cccc3C1)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: 15.686 ± 0.003 Å
• b: 12.04 ± 0.002 Å
• c: 7.8796 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1488.1 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No