Information card for entry 7158443

Structure parameters

• Formula: C29 H32 N3 O
• Calculated formula: C29 H32 N3 O
• SMILES: n1(ncc(n1)c1ccccc1)C(c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: 1,6-Addition of 1,2,3-NH triazoles to <i>para</i>-quinone methides: Facile access to highly selective N¹ and N² substituted triazoles.
• Authors of publication: Rai, Vishakha; P, Kavyashree; Harmalkar, Sarvesh S.; Dhuri, Sundar N.; Maddani, Mahagundappa R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 345 - 351
• a: 11.0143 ± 0.0014 Å
• b: 15.747 ± 0.002 Å
• c: 15.541 ± 0.002 Å
• α: 90°
• β: 104.578 ± 0.004°
• γ: 90°
• Cell volume: 2608.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No