Information card for entry 7152388

Structure parameters

• Formula: C28 H22 Cl2 N2 O
• Calculated formula: C28 H22 Cl2 N2 O
• SMILES: OC1(c2ccccc2c2ccccc12)c1nc(n2c1cccc2)c1ccc(cc1)C.C(Cl)Cl
• Title of publication: Imidazo[1,5-a]pyridine-1-ylalkylalcohols: synthesis via intramolecular cyclization of N-thioacyl 1,2-aminoalcohols and their silyl ethers and molecular structures.
• Authors of publication: Murai, Toshiaki; Nagaya, Eri; Shibahara, Fumitoshi; Maruyama, Toshifumi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 25
• Pages of publication: 4943 - 4953
• a: 8.513 ± 0.002 Å
• b: 23.17 ± 0.006 Å
• c: 11.837 ± 0.003 Å
• α: 90°
• β: 103.189 ± 0.003°
• γ: 90°
• Cell volume: 2273.2 ± 1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No