Crystallography Open Database

Information card for entry 4514436

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Structure parameters

Formula	C16 H14 Br F O2 S
Calculated formula	C16 H14 Br F O2 S
Title of publication	Rh(I)–Diene-Catalyzed Addition of (Hetero)aryl Functionality to 1,3-Dienylsulfonyl Fluorides Achieving Exclusive Regioselectivity and High Enantioselectivity: Generality and Mechanism
Authors of publication	Moku, Balakrishna; Fang, Wan-Yin; Leng, Jing; Kantchev, Eric Assen B.; Qin, Hua-Li
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	10477
a	9.7166 ± 0.0008 Å
b	31.009 ± 0.003 Å
c	16.0484 ± 0.0014 Å
α	90°
β	97.583 ± 0.001°
γ	90°
Cell volume	4793.1 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1724
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514436.cif
219538	2019-10-28	cif/ Adding structures of 4514436 via cif-deposit CGI script.	4514436.cif