Information card for entry 1508592

Structure parameters

• Common name: 2d
• Chemical name: (Z)-4-(2-methoxylbenzylidene)-2-methyloxazol-5(4H)-one
• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: O=C1OC(=N/C1=C\c1ccccc1OC)C
• Title of publication: Benzylidene-oxazolones as molecular photoswitches.
• Authors of publication: Blanco-Lomas, Marina; Campos, Pedro J.; Sampedro, Diego
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4334 - 4337
• a: 7.2067 ± 0.0005 Å
• b: 14.767 ± 0.0011 Å
• c: 10.1297 ± 0.0005 Å
• α: 90°
• β: 107.228 ± 0.003°
• γ: 90°
• Cell volume: 1029.65 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1401
• 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: No