Information card for entry 7213221

Structure parameters

• Formula: C20 H18 N2
• Calculated formula: C20 H18 N2
• SMILES: C1CCC2=C1c1c([C@@H]3N=N[C@H]2[C@H]3c2ccccc2)cccc1.C1CCC2=C1c1c([C@H]3N=N[C@@H]2[C@@H]3c2ccccc2)cccc1
• Title of publication: Reactions of triene-conjugated diazo-compounds: reaction paths from o-(1,3-dienyl)aryldiazomethanes to 3,8-methano-1,2-diazocines and to pyrrolo[2,1-a]phthalazines via intramolecular (3 + 2) and 1,1-cycloaddition reactions
• Authors of publication: Sharp, John T.; Wilson, Paul; Parsons, Simon; Gould, Robert O.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1139
• a: 11.8635 ± 0.0008 Å
• b: 13.2643 ± 0.0009 Å
• c: 18.9431 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2980.9 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 3
• 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: 0.05
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No