Information card for entry 1506789

Structure parameters

• Common name: tazarotene
• Chemical name: 6-(2-(4,4-dimethyl-thiochroman-6yl)ethynyl)-nicotinic acid ethyl ester
• Formula: C21 H21 N O2 S
• Calculated formula: C21 H21 N O2 S
• SMILES: S1CCC(c2c1ccc(c2)C#Cc1ncc(cc1)C(=O)OCC)(C)C
• Title of publication: A Practical and Efficient Process for the Preparation of Tazarotene
• Authors of publication: Frigoli, Samuele; Fuganti, Claudio; Malpezzi, Luciana; Serra, Stefano
• Journal of publication: Organic Process Research & Development
• Year of publication: 2005
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 646
• a: 8.879 ± 0.001 Å
• b: 9.416 ± 0.001 Å
• c: 22.361 ± 0.002 Å
• α: 90°
• β: 95.98 ± 0.007°
• γ: 90°
• Cell volume: 1859.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No