Information card for entry 7150980

Structure parameters

• Chemical name: 4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2- ylethynyl)benzoic acid methyl ester
• Formula: C24 H26 O2
• Calculated formula: C24 H26 O2
• SMILES: O(C(=O)c1ccc(C#Cc2cc3C(CCC(c3cc2)(C)C)(C)C)cc1)C
• Title of publication: Synthesis and evaluation of synthetic retinoid derivatives as inducers of stem cell differentiation
• Authors of publication: Christie, Victoria B.; Barnard, Jonathan H.; Batsanov, Andrei S.; Bridgens, Caroline E.; Cartmell, Emily B.; Collings, Jonathan C.; Maltman, Daniel J.; Redfern, Christopher P. F.; Marder, Todd B.; Przyborski, Stefan; Whiting, Andrew
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3497 - 3507
• a: 8.0253 ± 0.0004 Å
• b: 8.1167 ± 0.0003 Å
• c: 15.0326 ± 0.0007 Å
• α: 90 ± 0.01°
• β: 84.5 ± 0.01°
• γ: 79.19 ± 0.01°
• Cell volume: 957.24 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No