Information card for entry 1100188

Structure parameters

• Chemical name: rac-1,5,7-Trimethyl-7-(1'-oxa-3'-azacyclopenta(b)naphthalen-2'-yl)-3-azabicyclo(3.3.1)nonan-2-one
• Formula: C22 H24 N2 O2
• Calculated formula: C22 H24 N2 O2
• SMILES: [C@]12(C[C@](C[C@](C1)(C)c1nc3cc4ccccc4cc3o1)(C)CNC2=O)C.[C@@]12(C[C@@](C[C@@](C1)(C)c1nc3cc4ccccc4cc3o1)(C)CNC2=O)C
• Title of publication: Synthesis of Enantiomerically Pure 1,5,7-Trimethyl-3-azabicyclo[3.3.1]nonan-2-ones as Chiral Host Compounds for Enantioselective Photochemical Reactions in Solution
• Authors of publication: Bach, Thorsten; Bergmann, Hermann; Grosch, Benjamin; Harms, Klaus; Herdtweck, Eberhardt
• Journal of publication: Synthesis
• Year of publication: 2001
• Journal volume: 2001
• Journal issue: 9
• Pages of publication: 1395 - 1405
• a: 11.372 ± 0.002 Å
• b: 14.9124 ± 0.0013 Å
• c: 11.545 ± 0.003 Å
• α: 90°
• β: 111.665 ± 0.019°
• γ: 90°
• Cell volume: 1819.54 ų
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 6.49
• Weighted residual factors for significantly intense reflections: 6.49
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No