Crystallography Open Database

Information card for entry 1552266

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Structure parameters

Formula	C27 H37 F O2 Si
Calculated formula	C27 H37 F O2 Si
SMILES	[Si](C)(C)(C)C1=C[C@](COC)([C@@](c2c1ccc(F)c2)(C)CCCC)c1ccc(OC)cc1.[Si](C)(C)(C)C1=C[C@@](COC)([C@](c2c1ccc(F)c2)(C)CCCC)c1ccc(OC)cc1
Title of publication	Diastereoselective Ring Opening of Fully-Substituted Cyclopropanes via Intramolecular Friedel–Crafts Alkylation
Authors of publication	Marek, Ilan; Lanke, Veeranjaneyulu; Zhang, Fa-Guang; Kaushansky, Alexander
Journal of publication	Chemical Science
Year of publication	2019
a	13.3821 ± 0.0015 Å
b	12.1651 ± 0.0012 Å
c	16.6919 ± 0.0018 Å
α	90°
β	102.127 ± 0.003°
γ	90°
Cell volume	2656.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.155
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1988
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552266.cif
217763	2019-08-28	cif/ Adding structures of 1552265, 1552266 via cif-deposit CGI script.	1552266.cif