Information card for entry 1573456

Structure parameters

• Formula: C28 H19 N O S
• Calculated formula: C28 H19 N O S
• SMILES: S1[C@]23C(=Nc4c1cccc4)c1c(C(=O)[C@@H]3C[C@H]2c2ccccc2)cc2c(cccc2)c1.S1[C@@]23C(=Nc4c1cccc4)c1c(C(=O)[C@H]3C[C@@H]2c2ccccc2)cc2c(cccc2)c1
• Title of publication: Regio- and diastereoselective synthesis of cyclobutylated phenothiazines <i>via</i> [2 + 2] photocycloaddition: demonstrating wavelength-gated cycloreversion inside live cells.
• Authors of publication: Sharangi, Sanhati; Chakraborty, Barsha; Jha, Raushan Kumar; Mandal, Swarnadeep; Koner, Apurba Lal; Kumar, Sangit
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 709 - 720
• a: 20.812 ± 0.007 Å
• b: 7.486 ± 0.003 Å
• c: 13.413 ± 0.004 Å
• α: 90°
• β: 105.313 ± 0.007°
• γ: 90°
• Cell volume: 2015.5 ± 1.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No