Information card for entry 7150981

Structure parameters

• Chemical name: 3-(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)c1cccc(C#Cc2cc3C(CCC(c3cc2)(C)C)(C)C)c1)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: 14.2333 ± 0.0016 Å
• b: 5.9012 ± 0.0006 Å
• c: 23.004 ± 0.002 Å
• α: 90°
• β: 90.534 ± 0.003°
• γ: 90°
• Cell volume: 1932.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No