Information card for entry 7150920

Structure parameters

• Common name: 11-Hydroxy-4-isopropyl-8,13-diaza- tricyclo(7.3.1.0$2,7!)trideca-2(7),3,5,10-tetraene-8,10,13- tricarboxylic acid trimethyl ester
• Chemical name: 11-Hydroxy-4-isopropyl-8,13-diaza-tricyclo[7.3.1.0^2,7^]trideca- 2(7),3,5,10-tetraene-8,10,13-tricarboxylic acid trimethyl ester
• Formula: C20 H24 N2 O7
• Calculated formula: C20 H24 N2 O7
• SMILES: OC1=C([C@@H]2N([C@H](C1)c1c(N2C(=O)OC)ccc(c1)C(C)C)C(=O)OC)C(=O)OC.OC1=C([C@H]2N([C@@H](C1)c1c(N2C(=O)OC)ccc(c1)C(C)C)C(=O)OC)C(=O)OC
• Title of publication: Synthesis of 3,4-benzo-7-hydroxy-2,9-diazabicyclo[3.3.1]non-7-enes by cyclization of 1,3-bis(silyl enol ethers) with quinazolines
• Authors of publication: Karapetyan, Vahuni; Mkrtchyan, Satenik; Schmidt, Andreas; Gütlein, Jörg-Peter; Villinger, Alexander; Reinke, Helmut; Jiao, Haijun; Fischer, Christine; Langer, Peter
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2961 - 2968
• a: 9.4794 ± 0.0005 Å
• b: 12.6941 ± 0.0006 Å
• c: 16.9496 ± 0.0009 Å
• α: 102.548 ± 0.001°
• β: 102.983 ± 0.001°
• γ: 90.422 ± 0.001°
• Cell volume: 1936.59 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No