Information card for entry 2235220

Structure parameters

• Chemical name: 2-Azido-1-(4-methylphenyl)ethanone
• Formula: C9 H9 N3 O
• Calculated formula: C9 H9 N3 O
• SMILES: O=C(c1ccc(cc1)C)CN=N#N
• Title of publication: 2-Azido-1-(4-methylphenyl)ethanone
• Authors of publication: Arshad, Muhammad; Yousuf, Sammer; Butt, Hafiza Madiha; Saeed, Sumayya; Basha, Fatima Z.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1608
• a: 7.696 ± 0.003 Å
• b: 9.025 ± 0.003 Å
• c: 14.248 ± 0.004 Å
• α: 90°
• β: 118.726 ± 0.015°
• γ: 90°
• Cell volume: 867.8 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0366
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes