Information card for entry 1564660

Structure parameters

• Formula: C31 H29 Cl N4 O
• Calculated formula: C31 H29 Cl N4 O
• SMILES: Clc1cc(CC(c2nnn(n2)C(C)(C)c2ccccc2)C(O)(c2ccccc2)c2ccccc2)ccc1
• Title of publication: Flash Chemistry Enables High Productivity Metalation-Substitution of 5-Alkyltetrazoles
• Authors of publication: Wong, Jeff Yuk Fung; Thomson, Christopher; Vilela, Filipe; Barker, Graeme
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 17.7597 ± 0.0007 Å
• b: 14.3832 ± 0.0005 Å
• c: 10.4096 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2659.04 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No