Information card for entry 1544024

Structure parameters

• Formula: C20 H21 N3 O4 S
• Calculated formula: C20 H21 N3 O4 S
• SMILES: S(CCN(N=O)c1c2c3c(C(=O)N(C(=O)c3ccc2)CCCC)cc1)C(=O)C
• Title of publication: Mild Chemotriggered Generation of a Fluorophore-Tethered Diazoalkane Species via Smiles Rearrangement.
• Authors of publication: Zhang, Ziqian; Li, Yi; He, Haihong; Qian, Xuhong; Yang, Youjun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4674 - 4677
• a: 9.4679 ± 0.001 Å
• b: 10.2537 ± 0.0011 Å
• c: 10.3314 ± 0.0012 Å
• α: 95.058 ± 0.007°
• β: 91.227 ± 0.008°
• γ: 99.386 ± 0.006°
• Cell volume: 985.05 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No