Information card for entry 1507294

Structure parameters

• Formula: C22 H27 N O2
• Calculated formula: C22 H27 N O2
• SMILES: O=C(OCC)[C@H]1N[C@H]([C@@H]2C=CC=C2C21CCCCC2)c1ccccc1.O=C(OCC)[C@@H]1N[C@@H]([C@H]2C=CC=C2C21CCCCC2)c1ccccc1
• Title of publication: Hetero [6+3] cycloaddition of fulvenes with N-alkylidene glycine esters: a facile synthesis of the delavayine and incarvillateine framework.
• Authors of publication: Hong, Bor-Cherng; Gupta, Arun Kumar; Wu, Ming-Fun; Liao, Ju-Hsiou; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1689 - 1692
• a: 8.2285 ± 0.0001 Å
• b: 23.0207 ± 0.0004 Å
• c: 10.2019 ± 0.0002 Å
• α: 90°
• β: 99.03 ± 0.0006°
• γ: 90°
• Cell volume: 1908.55 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1402
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.2264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No