Information card for entry 4035566

Structure parameters

• Formula: C18 H16 N2 O4 S
• Calculated formula: C18 H16 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@@]2([C@H](C(=C1)N1C(=O)c3c(C1=O)cccc3)C=CC=C2)C)C.S(=O)(=O)(N1[C@]2([C@@H](C(=C1)N1C(=O)c3c(C1=O)cccc3)C=CC=C2)C)C
• Title of publication: Synthesis of [3a,7a]-Dihydroindoles by a Tandem Arene Cyclopropanation/3,5-Sigmatropic Rearrangement Reaction.
• Authors of publication: Wilkerson-Hill, Sidney M; Haines, Brandon E.; Musaev, Djamaladdin G.; Davies, Huw M. L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7939 - 7949
• a: 13.97 ± 0.002 Å
• b: 32.97 ± 0.005 Å
• c: 7.0999 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3270.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No