Information card for entry 1100189

Structure parameters

• Chemical name: ent-1,5,7-Trimethyl-7-(5',6',7',8'-tetrahydro-1'-oxa-3'-azacyclopenta(b)naphthalen-2'-yl)-3-azabicyclo(3.3.1)nonan-2-one hydrate
• Formula: C22 H28.66 N2 O2.33
• Calculated formula: C26 H38 N2 O3
• 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: 7.6041 ± 0.0008 Å
• b: 15.9342 ± 0.0011 Å
• c: 16.4592 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1994.28 ų
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 3.05
• Weighted residual factors for significantly intense reflections: 3.05
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No