Information card for entry 4036497

Structure parameters

• Formula: C21 H17 N O S
• Calculated formula: C21 H17 N O S
• Title of publication: General Photoinduced Sequential Electrocyclization/[1,9]-Sigmatropic Rearrangement/Ring-Opening Reaction of Diarylethenes.
• Authors of publication: Lvov, Andrey G.; Shirinian, Valerii Z.; Zakharov, Alexey V.; Krayushkin, Mikhail M.; Kachala, Vadim V.; Zavarzin, Igor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11491 - 11500
• a: 8.7176 ± 0.0007 Å
• b: 8.9415 ± 0.0011 Å
• c: 11.6509 ± 0.0009 Å
• α: 80.906 ± 0.002°
• β: 68.2812 ± 0.0014°
• γ: 68.3448 ± 0.0013°
• Cell volume: 783.91 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No