Information card for entry 7135178

Structure parameters

• Formula: C18 H18 I N3 O2 S
• Calculated formula: C18 H18 I N3 O2 S
• Title of publication: Vinyl benzotriazole to indole: an iodine-mediated denitrogenative transannulation approach for the synthesis of indoles.
• Authors of publication: Thakur, Deepika; Meena, Shivam A.; Sharma, Manvi; Nandy, Abhijit; Arora, Kirti; Banerjee, Shibdas; Verma, Akhilesh K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• a: 7.6989 ± 0.0002 Å
• b: 13.6394 ± 0.0003 Å
• c: 17.7709 ± 0.0006 Å
• α: 90°
• β: 98.755 ± 0.003°
• γ: 90°
• Cell volume: 1844.35 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No