Information card for entry 1505986

Structure parameters

• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: O=C1CCCc2n3c4c(c12)cccc4CC3C(=C)C
• Title of publication: A new modular indole synthesis. Construction of the highly strained CDEF parent tetracycle of nodulisporic acids A and B.
• Authors of publication: Smith, 3rd, Amos B; Kürti, Laszló; Davulcu, Akin H.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 2167 - 2170
• a: 17.006 ± 0.003 Å
• b: 9.2753 ± 0.0016 Å
• c: 17.1 ± 0.004 Å
• α: 90°
• β: 105.239 ± 0.005°
• γ: 90°
• Cell volume: 2602.4 ± 0.9 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.1253
• Residual factor for significantly intense reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.3065
• Weighted residual factors for all reflections included in the refinement: 0.324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.348
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No