Information card for entry 4121828

Structure parameters

• Formula: C22 H27 N O4
• Calculated formula: C22 H27 N O4
• SMILES: O=C1C(=C(C(=O)C(=C1C)C)C)C(CC(=O)N(C)c1ccc(cc1)CO)(C)C
• Title of publication: Detection and cellular imaging of human cancer enzyme using a turn-on, wavelength-shiftable, self-immolative profluorophore.
• Authors of publication: Hettiarachchi, Suraj U.; Prasai, Bijeta; McCarley, Robin L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 21
• Pages of publication: 7575 - 7578
• a: 11.5478 ± 0.0004 Å
• b: 8.2653 ± 0.0003 Å
• c: 19.8451 ± 0.0007 Å
• α: 90°
• β: 96.492 ± 0.001°
• γ: 90°
• Cell volume: 1881.99 ± 0.12 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No