Information card for entry 4111336

Structure parameters

• Formula: C13.33 H15 N1.67 O5
• Calculated formula: C17 H19 N O
• SMILES: n12[C@@H](C[C@H]3CCCC=C3c1c(c1ccccc21)C)O.n12[C@H](C[C@@H]3CCCC=C3c1c(c1ccccc21)C)O
• Title of publication: C-2/C-3 Annulation and C-2 Alkylation of Indoles with 2-Alkoxycyclopropanoate Esters
• Authors of publication: Barbora Bajtos; Ming Yu; Hongda Zhao; Brian L. Pagenkopf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9631 - 9634
• a: 27.3241 ± 0.0004 Å
• b: 13.5169 ± 0.0002 Å
• c: 24.5145 ± 0.0004 Å
• α: 90°
• β: 116.008 ± 0.0007°
• γ: 90°
• Cell volume: 8137.2 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No