Information card for entry 1513761

Structure parameters

• Formula: C17 H12 O3 S
• Calculated formula: C17 H12 O3 S
• SMILES: O=C1COC2=C(Oc3c(C2=C1)cc(C)cc3)c1cscc1
• Title of publication: One-shot photochemical synthesis of 5-(thiophen-3-yl)pyrano[2,3-c]chromen-2(3H)-ones from 3-propynyloxy-chromenones: a case of an intramolecular Paterno-Buchi reaction.
• Authors of publication: Jindal, Pooja; Bhatia, Rimpy; Khullar, Sadhika; Mandal, Sanjay K.; Kamboj, Ramesh C.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2014
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 488 - 491
• a: 5.0173 ± 0.0005 Å
• b: 14.9931 ± 0.0014 Å
• c: 18.012 ± 0.002 Å
• α: 90°
• β: 93.897 ± 0.007°
• γ: 90°
• Cell volume: 1351.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No