Information card for entry 7111398

Structure parameters

• Chemical name: trans-13-azabicyclo[12.2.0]tetradecan-14-one
• Formula: C13 H23 N O
• Calculated formula: C13 H23 N O
• SMILES: O=C1N[C@@H]2[C@@H]1CCCCCCCCCC2.O=C1N[C@H]2[C@H]1CCCCCCCCCC2
• Title of publication: Two polymorphs of a ?-lactam (trans-13-azabicyclo[10.2.0]tetradecan-14-one). Concomitant crystal polymorphism and isostructurality
• Authors of publication: F�bi�n, L�szl�; K�lm�n, Alajos; Argay, Gyula; Bern�th, G�bor; Gyarmati, Zsuzsanna Cs.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 18
• Pages of publication: 2114 - 2115
• a: 5.962 ± 0.001 Å
• b: 7.267 ± 0.001 Å
• c: 28.689 ± 0.001 Å
• α: 90°
• β: 94.9 ± 0.01°
• γ: 90°
• Cell volume: 1238.4 ± 0.3 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: 0.1221
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.2907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No