Information card for entry 1567720

Structure parameters

• Chemical name: 3-(3-Nitrophenyl)-1-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one
• Formula: C18 H13 N O4
• Calculated formula: C18 H13 N O4
• SMILES: O=N(=O)c1cc(ccc1)/C=C/C(=O)c1ccc(OCC#C)cc1
• Title of publication: 3-(3-Nitrophenyl)-1-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one
• Authors of publication: Vinaya; Basavaraju, Yeriyur B.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Balerao, Rishik; Butcher, Ray J.
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 10
• Pages of publication: x220957
• a: 7.6534 ± 0.0016 Å
• b: 8.6079 ± 0.0015 Å
• c: 11.369 ± 0.002 Å
• α: 94.433 ± 0.007°
• β: 97.953 ± 0.008°
• γ: 97.019 ± 0.007°
• Cell volume: 732.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No