Information card for entry 1518452

Structure parameters

• Formula: C36 H58 Cl N3 O2
• Calculated formula: C36 H56 Cl N3 O2
• SMILES: OC[C@@H]([NH+]=C1C(N(C2CCCCC2)C2CCCCC2)=C1N(C1CCCCC1)C1CCCCC1)Cc1ccccc1.[Cl-].O
• Title of publication: Structure-Activity Relationship Studies of Cyclopropenimines as Enantioselective Brønsted Base Catalysts.
• Authors of publication: Bandar, Jeffrey S.; Barthelme, Alexandre P.; Mazori, Alon Y.; Lambert, Tristan H.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1537 - 1547
• a: 15.865 ± 0.001 Å
• b: 15.865 ± 0.001 Å
• c: 11.7214 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2555 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No