Information card for entry 1504211

Structure parameters

• Common name: 7-nitro-2, 3-dihydro-1H-cyclopenta[b]chromen-1-one
• Chemical name: 7-nitro-2, 3-dihydro-1H-cyclopenta[b]chromen-1-one
• Formula: C12 H9 N O4
• Calculated formula: C12 H9 N O4
• SMILES: O1C2C(=Cc3cc(N(=O)=O)ccc13)C(=O)CC2
• Title of publication: Colorimetric detection of thiols using a chromene molecule
• Authors of publication: Huo, Fang-Jun; Sun, Yuan-Qiang; Su, Jing; Chao, Jian-Bin; Zhi, Hai-Juan; Yin, Cai-Xia
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4918 - 4921
• a: 6.0584 ± 0.0011 Å
• b: 19.717 ± 0.004 Å
• c: 8.9513 ± 0.0016 Å
• α: 90°
• β: 98.257 ± 0.004°
• γ: 90°
• Cell volume: 1058.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No