Information card for entry 1503203

Structure parameters

• Formula: C12 H9 Cl O2
• Calculated formula: C12 H9 Cl O2
• SMILES: Clc1cc2C=C3C(=O)CCC3Oc2cc1
• Title of publication: Chromene "lock", thiol "key", and mercury(II) ion "hand": a single molecular machine recognition system.
• Authors of publication: Huo, Fang-Jun; Sun, Yuan-Qiang; Su, Jing; Yang, Yu-Tao; Yin, Cai-Xia; Chao, Jian-Bin
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 4756 - 4759
• a: 15.103 ± 0.003 Å
• b: 6.0078 ± 0.0012 Å
• c: 21.747 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1973.2 ± 0.7 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No