Information card for entry 1520656

Structure parameters

• Formula: C16 H17 Cl O5
• Calculated formula: C16 H17 Cl O5
• SMILES: Clc1cc2C(=O)C(=C\O)/C(Oc2cc1C)C(C(=O)OC)(C)C
• Title of publication: The Synthesis of a New Class of Highly Fluorescent Chromones via an Inverse-Demand Hetero-Diels-Alder Reaction.
• Authors of publication: Zimmerman, Jake R.; Johntony, Olivia; Steigerwald, Daniel; Criss, Cody; Myers, Brian J.; Kinder, David H.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3256 - 3259
• a: 6.9648 ± 0.001 Å
• b: 7.7685 ± 0.0011 Å
• c: 14.728 ± 0.002 Å
• α: 76.228 ± 0.002°
• β: 76.658 ± 0.002°
• γ: 84.002 ± 0.002°
• Cell volume: 752.04 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0551
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No