Information card for entry 7128108

Structure parameters

• Formula: C30 H29 N O5
• Calculated formula: C30 H29 N O5
• SMILES: O=C1O[C@@H]2C(=C1C)N([C@@H](c1c(C=C2)cc(OC)c(OC)c1OC)c1ccccc1)Cc1ccccc1.O=C1O[C@H]2C(=C1C)N([C@H](c1c(C=C2)cc(OC)c(OC)c1OC)c1ccccc1)Cc1ccccc1
• Title of publication: A photochemical ring expansion of 6- to 8-membered nitrogen heterocycles by [1,3]-sigmatropic rearrangement.
• Authors of publication: Manning, Morgan A.; Sun, Wei; Light, Mark E.; Harrowven, David C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 37
• Pages of publication: 4556 - 4559
• a: 8.7874 ± 0.0002 Å
• b: 17.8436 ± 0.0004 Å
• c: 31.3137 ± 0.0006 Å
• α: 97.518 ± 0.002°
• β: 90.336 ± 0.002°
• γ: 92.213 ± 0.002°
• Cell volume: 4863.82 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.2961
• Weighted residual factors for all reflections included in the refinement: 0.3138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No