Information card for entry 1542276

Structure parameters

• Formula: C25 H28 N4 O5 S
• Calculated formula: C25 H28 N4 O5 S
• SMILES: S(=O)(=O)(N1[C@@H](N2[C@@]3([C@H]1C=CC[C@@H]3CC2)C(=O)NCC)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](N2[C@]3([C@@H]1C=CC[C@H]3CC2)C(=O)NCC)c1ccc(N(=O)=O)cc1)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: 7.4546 ± 0.0004 Å
• b: 18.7124 ± 0.001 Å
• c: 34.4314 ± 0.0019 Å
• α: 90°
• β: 91.776 ± 0.003°
• γ: 90°
• Cell volume: 4800.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No