Information card for entry 7119884

Structure parameters

• Chemical name: 4-(hydroxymethyl)coumarin 7-benzoate
• Formula: C17 H12 O5
• Calculated formula: C17 H12 O5
• SMILES: O=C1Oc2c(C(=C1)CO)ccc(OC(=O)c1ccccc1)c2
• Title of publication: Co-organizing synthesis of heterogeneous nanostructures through the photo-cleavage of pre-stabilized self-assemblies.
• Authors of publication: Ji, Wei; Zhang, Shijin; Filonenko, Georgy A.; Li, Guanying; Sasaki, Toshio; Feng, Chuanliang; Zhang, Ye
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 4702 - 4705
• a: 7.164 ± 0.0004 Å
• b: 9.2165 ± 0.0005 Å
• c: 10.1606 ± 0.0005 Å
• α: 85.162 ± 0.004°
• β: 82.217 ± 0.004°
• γ: 81.222 ± 0.005°
• Cell volume: 655.52 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No