Information card for entry 1555969

Structure parameters

• Formula: C12 H21 N3 O3
• Calculated formula: C12 H21 N3 O3
• SMILES: O=C1N(Cc2c[nH]nc12)CC1CCCCC1.O.O
• Title of publication: Thermally Induced [3 + 2] Cycloaddition of Alkynyl-Tethered Diazoamides: Synthetic and Mechanistic Insights.
• Authors of publication: Zhang, Cheng; Huang, Jingjing; Qiu, Lihua; Xu, Xinfang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6208 - 6211
• a: 12.2885 ± 0.0009 Å
• b: 6.3383 ± 0.0005 Å
• c: 17.583 ± 0.0016 Å
• α: 90°
• β: 100.49 ± 0.007°
• γ: 90°
• Cell volume: 1346.62 ± 0.19 ų
• Cell temperature: 278.04 ± 0.1 K
• Ambient diffraction temperature: 278.04 ± 0.1 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: 0.096
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No