Information card for entry 1573462

Structure parameters

• Formula: C26 H19 N O S
• Calculated formula: C26 H19 N O S
• SMILES: S1[C@]23C(=Nc4c1cccc4)c1c(C(=O)[C@@H]3C3([C@H]2c2ccccc2)CC3)cccc1.S1[C@]23[C@@H](c4ccccc4)C4([C@@H]3C(=O)c3c(C2=Nc2c1cccc2)cccc3)CC4
• 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: 12.2581 ± 0.0006 Å
• b: 25.0852 ± 0.0011 Å
• c: 12.7705 ± 0.0006 Å
• α: 90°
• β: 95.524 ± 0.002°
• γ: 90°
• Cell volume: 3908.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0447
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No