Information card for entry 1545517

Structure parameters

• Formula: C66 H62 N7 O7 S
• Calculated formula: C66 H62 N7 O7 S
• SMILES: S(CC(=O)NCC(c1ccccc1)c1ccccc1)CC(=O)NCC(c1ccccc1)c1ccccc1.O=C1NCc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(CNC(=O)c5cc1ccc5)cc4)ccc3)cc2.O.N#CC
• Title of publication: Photoswitchable interlocked thiodiglycolamide as a cocatalyst of a chalcogeno-Baylis‒Hillman reaction
• Authors of publication: Martinez-Cuezva, Alberto; Saura-Sanmartin, Adrian; Nicolas-Garcia, Tomas; Navarro, Cristian; Orenes, Raul-Angel; Alajarin, Mateo; Berna, Jose
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3775
• a: 10.2417 ± 0.0008 Å
• b: 17.4702 ± 0.0014 Å
• c: 18.1698 ± 0.0015 Å
• α: 117.24 ± 0.003°
• β: 90.58 ± 0.003°
• γ: 92.649 ± 0.003°
• Cell volume: 2885.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No