Information card for entry 1542275

Structure parameters

• Formula: C21 H22 N4 O
• Calculated formula: C21 H22 N4 O
• SMILES: O=C(NCC)[C@@]12N3[C@@H](c4ccccc4)C([C@@H]1C=CC[C@@H]2CC3)(C#N)C#N.O=C(NCC)[C@]12N3[C@H](c4ccccc4)C([C@H]1C=CC[C@H]2CC3)(C#N)C#N
• Title of publication: Combining photochemistry and catalysis: rapid access to sp3‒ rich polyheterocycles from simple pyrroles
• Authors of publication: Blackham, Emma E.; Knowles, Jonathan P.; Burgess, Jonathan; Booker-Milburn, Kevin I.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2302
• a: 20.862 ± 0.003 Å
• b: 10.4975 ± 0.0017 Å
• c: 16.69 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3655.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No