Information card for entry 2215094

Structure parameters

• Chemical name: 8-Amino-11-hydroxypentacycloundecane-8,11-lactam
• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: [C@H]12[C@H]3[C@@H]4C[C@@H]5[C@H]3[C@H]1[C@]1([C@@H]5[C@@H]4[C@@]2(C(=O)N1)O)N.[C@@H]12[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@@H]1[C@@]1([C@H]5[C@H]4[C@]2(C(=O)N1)O)N
• Title of publication: 8-Amino-11-hydroxypentacycloundecane-8,11-lactam
• Authors of publication: Boyle, Grant A.; Govender, Thavendran; Kruger, Hendrik G.; Ndlovu, Nombuso I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3906 - o3906
• a: 12.8324 ± 0.0006 Å
• b: 7.3821 ± 0.0004 Å
• c: 10.8437 ± 0.0005 Å
• α: 90°
• β: 103.449 ± 0.003°
• γ: 90°
• Cell volume: 999.06 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1129
• 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: Yes