Information card for entry 1518771

Structure parameters

• Formula: C18 H26 Cl2 N2
• Calculated formula: C18 H26 Cl2 N2
• SMILES: Cl[C@@]1(N=C2[C@]3(N=C(C(Cl)=C13)C(C)(C)C)CCCC2)C(C)(C)C.Cl[C@]1(N=C2[C@@]3(N=C(C(Cl)=C13)C(C)(C)C)CCCC2)C(C)(C)C
• Title of publication: Synthesis of α,α,α',α'-Tetrachloro-Δ(1)-bipyrrolines and 4,8-Dichloro-2,6-diazasemibuvallenes.
• Authors of publication: Zhan, Ming; Zhang, Shaoguang; Huang, Zhe; Xi, Zhenfeng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 1026 - 1029
• a: 9.3474 ± 0.0007 Å
• b: 9.8657 ± 0.0007 Å
• c: 12.3923 ± 0.0009 Å
• α: 66.695 ± 0.007°
• β: 69.579 ± 0.007°
• γ: 62.115 ± 0.007°
• Cell volume: 908.59 ± 0.13 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No