Information card for entry 2008776

Structure parameters

• Chemical name: (±)-2-Aza-3,9-dioxotricyclo[4.4.4.0^1,6^]tetradecane
• Formula: C13 H19 N O2
• Calculated formula: C13 H19 N O2
• SMILES: O=C1N[C@@]23[C@@](CC1)(CCC(=O)C2)CCCC3.O=C1N[C@]23[C@](CC1)(CCC(=O)C2)CCCC3
• Title of publication: (+/-)-2-Aza-3,9-dioxotricyclo[4.4.4.0^1,6^]tetradecane: dimeric and catemeric hydrogen bonding in two polymorphs of a propellanoid keto lactam
• Authors of publication: Zwege, Daniel; Thompson, Hugh W.; Brunskill, Andrew P. J.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1370 - 1373
• a: 11.135 ± 0.002 Å
• b: 7.626 ± 0.002 Å
• c: 13.58 ± 0.002 Å
• α: 90°
• β: 90.62 ± 0.01°
• γ: 90°
• Cell volume: 1153.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No