Crystallography Open Database

Information card for entry 1559415

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Structure parameters

Common name	sila-ibuprofen
Formula	C12 H18 O2 Si
Calculated formula	C12 H18 O2 Si
SMILES	[SiH](Cc1ccc(cc1)C(C(=O)O)C)(C)C
Title of publication	Sila-Ibuprofen.
Authors of publication	Kleemiss, Florian; Justies, Aileen; Duvinage, Daniel; Watermann, Patrick; Ehrke, Eric; Sugimoto, Kunihisa; Fugel, Malte; Malaspina, Lorraine A.; Dittmer, Anneke; Kleemiss, Torsten; Puylaert, Pim; King, Nelly R.; Staubitz, Anne; Tzschentke, Thomas M.; Dringen, Ralf; Grabowsky, Simon; Beckmann, Jens
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	14.814 ± 0.003 Å
b	7.972 ± 0.0016 Å
c	10.798 ± 0.002 Å
α	90 ± 0°
β	100.7 ± 0.03°
γ	90 ± 0°
Cell volume	1253 ± 0.4 Å³
Cell temperature	25 ± 2 K
Ambient diffraction temperature	25 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0189
Goodness-of-fit parameter for all reflections included in the refinement	1.58973
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.3761 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	1559415.cif
258609	2020-10-27	cif/ Adding structures of 1559415 via cif-deposit CGI script.	1559415.cif