Information card for entry 1542277

Structure parameters

• Formula: C25 H29 N3 O3 S
• Calculated formula: C25 H29 N3 O3 S
• SMILES: S(=O)(=O)(N1[C@H](N2[C@]3([C@@H]1C=CC[C@H]3CC2)C(=O)NCC)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](N2[C@@]3([C@H]1C=CC[C@@H]3CC2)C(=O)NCC)c1ccccc1)c1ccc(cc1)C
• 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: 13.2995 ± 0.0005 Å
• b: 10.5425 ± 0.0004 Å
• c: 16.004 ± 0.0006 Å
• α: 90°
• β: 93.024 ± 0.002°
• γ: 90°
• Cell volume: 2240.8 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No