Crystallography Open Database

Information card for entry 4126211

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Structure parameters

Formula	C18 H13 Br Cl F3 O2
Calculated formula	C18 H13 Br Cl F3 O2
SMILES	c1(ccc(cc1)Br)C(=O)OC[C@@](C=C)(C(F)(F)F)c1ccc(cc1)Cl
Title of publication	Enantioselective Formation of CF3-Bearing All-Carbon Quaternary Stereocenters via C–H Functionalization of Methanol: Iridium Catalyzed Allene Hydrohydroxymethylation
Authors of publication	Holmes, Michael; Nguyen, Khoa D.; Schwartz, Leyah A.; Luong, Tom; Krische, Michael J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	11.375 ± 0.01 Å
b	7.357 ± 0.006 Å
c	11.576 ± 0.009 Å
α	90°
β	116.91 ± 0.04°
γ	90°
Cell volume	863.9 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1164
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126211.cif
197741	2017-06-13	cif/ Adding structures of 4126211 via cif-deposit CGI script.	4126211.cif