Information card for entry 1554581

Structure parameters

• Formula: C33 H23 Cl N4 O
• Calculated formula: C33 H23 Cl N4 O
• SMILES: Clc1c([C@@H]2C(=C(N)[C@]3(C(=O)N(N=C3c3ccccc3)c3ccccc3)C(=C2)c2ccccc2)C#N)cccc1.Clc1c([C@H]2C(=C(N)[C@@]3(C(=O)N(N=C3c3ccccc3)c3ccccc3)C(=C2)c2ccccc2)C#N)cccc1
• Title of publication: Stereoselective synthesis of spirocyclohexadiene-pyrazolones via organic base and/or hydrogen bonding assisted [3 + 3] annulation reactions
• Authors of publication: Sun, Bing-Bing; Zhang, Jun-Qi; Chen, Jun-Bo; Fan, Wei-Tai; Yu, Jie-Qiang; Hu, Jia-Ming; Wang, Xing-Wang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1842
• a: 9.3289 ± 0.0004 Å
• b: 10.9229 ± 0.0005 Å
• c: 12.8668 ± 0.0006 Å
• α: 87.237 ± 0.001°
• β: 78.614 ± 0.001°
• γ: 85.681 ± 0.001°
• Cell volume: 1280.91 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No