Information card for entry 2240710

Structure parameters

• Chemical name: 4-Azidomethyl-6-<i>tert</i>-butyl-2<i>H</i>-chromen-2-one
• Formula: C14 H15 N3 O2
• Calculated formula: C14 H15 N3 O2
• SMILES: o1c(=O)cc(c2cc(ccc12)C(C)(C)C)CN=N#N
• Title of publication: Crystal structure of 4-azidomethyl-6-<i>tert</i>-butyl-2<i>H</i>-chromen-2-one
• Authors of publication: El-Khatatneh, Nasseem; Chandra; Shamala, D.; Shivashankar, K.; Panzi, Mukhokosi Emma; Mahendra, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o218 - o219
• a: 10.6816 ± 0.0007 Å
• b: 11.1416 ± 0.0008 Å
• c: 11.5409 ± 0.0008 Å
• α: 90°
• β: 100.674 ± 0.004°
• γ: 90°
• Cell volume: 1349.72 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1321
• 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: Yes