Information card for entry 1506148

Structure parameters

• Formula: C24 H27 N3 O4
• Calculated formula: C24 H27 N3 O4
• SMILES: O(C(=O)N1[C@H]([C@@H]2c3c(N[C@@H]4N(c5c([C@]24CC1)cccc5)C)cccc3)C(=O)OC)CC.O(C(=O)N1[C@@H]([C@H]2c3c(N[C@H]4N(c5c([C@@]24CC1)cccc5)C)cccc3)C(=O)OC)CC
• Title of publication: Generation of aza-ortho-xylylenes via ring opening of 2-(2-acylaminophenyl)aziridines: application in the construction of the communesin ring system.
• Authors of publication: Crawley, Seth L.; Funk, Raymond L.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 3995 - 3998
• a: 11.0388 ± 0.0014 Å
• b: 12.2504 ± 0.0015 Å
• c: 15.617 ± 0.002 Å
• α: 90°
• β: 99.91 ± 0.002°
• γ: 90°
• Cell volume: 2080.4 ± 0.5 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No