Information card for entry 1546636

Structure parameters

• Chemical name: 6-[(<i>R</i>)-(2-Hydroxy-1-phenylethyl)aminomethylidene]-4-(2-phenyldiazen-1-yl)cyclohexa-2,4-dien-1-one
• Formula: C21 H19 N3 O2
• Calculated formula: C21 H19 N3 O2
• SMILES: OC[C@H](/[NH+]=C/c1cc(/N=N/c2ccccc2)ccc1[O-])c1ccccc1
• Title of publication: 6-[(<i>R</i>)-(2-Hydroxy-1-phenylethyl)aminomethylidene]-4-(2-phenyldiazen-1-yl)cyclohexa-2,4-dien-1-one
• Authors of publication: Moriwaki, Ryoji; Yagi, Shiomi; Haraguchi, Tomoyuki; Akitsu, Takashiro
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x170979
• a: 9.0503 ± 0.0007 Å
• b: 5.9762 ± 0.0005 Å
• c: 16.3508 ± 0.0012 Å
• α: 90°
• β: 102.732 ± 0.001°
• γ: 90°
• Cell volume: 862.61 ± 0.12 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes