Information card for entry 1502052

Structure parameters

• Formula: C23 H25 N O6
• Calculated formula: C23 H20 N O6
• SMILES: c1(=O)c(cc2cc3CCCN4CCCc(c34)c2o1)C=C(C(=O)OCC)C(=O)OCC
• Title of publication: Coumarin-based thiol chemosensor: synthesis, turn-on mechanism, and its biological application.
• Authors of publication: Jung, Hyo Sung; Ko, Kyoung Chul; Kim, Gun-Hee; Lee, Ah-Rah; Na, Yun-Cheol; Kang, Chulhun; Lee, Jin Yong; Kim, Jong Seung
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1498 - 1501
• a: 17.248 ± 0.005 Å
• b: 8.517 ± 0.003 Å
• c: 13.924 ± 0.004 Å
• α: 90°
• β: 101.35 ± 0.006°
• γ: 90°
• Cell volume: 2005.5 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.1554
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No