Information card for entry 1506149

Structure parameters

• Formula: C23 H23 N3 O2
• Calculated formula: C23 H23 N3 O2
• SMILES: C=C1c2cccc3c2[C@]24[C@H](N3C)Nc3ccccc3[C@@H]2[C@@H](C(=O)OC)N1CC4.C=C1c2cccc3c2[C@@]24[C@@H](N3C)Nc3ccccc3[C@H]2[C@H](C(=O)OC)N1CC4
• 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: 15.568 ± 0.003 Å
• b: 8.5131 ± 0.0016 Å
• c: 15.752 ± 0.003 Å
• α: 90°
• β: 116.33 ± 0.004°
• γ: 90°
• Cell volume: 1871.1 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No