Information card for entry 7126139

Structure parameters

• Formula: C30 H32 Cl N7 O
• Calculated formula: C30 H32 Cl N7 O
• SMILES: Clc1ccc([C@H](NC(C)C)c2n(nnn2)[C@H](C(=O)NCCc2ccccc2)Cc2c3ccccc3[nH]c2)cc1.Clc1ccc([C@@H](NC(C)C)c2n(nnn2)[C@@H](C(=O)NCCc2ccccc2)Cc2c3ccccc3[nH]c2)cc1
• Title of publication: 'Atypical Ugi' tetrazoles.
• Authors of publication: Abdelraheem, Eman M. M.; Goodwin, Imogen; Shaabani, Shabnam; de Haan, Michel P.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1799 - 1802
• a: 9.8002 ± 0.0003 Å
• b: 15.121 ± 0.0005 Å
• c: 19.4804 ± 0.0007 Å
• α: 90°
• β: 90.374 ± 0.003°
• γ: 90°
• Cell volume: 2886.72 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No