Crystallography Open Database

Information card for entry 1513813

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Structure parameters

Formula	C15 H22 F N O2 S
Calculated formula	C15 H22 F N O2 S
SMILES	S(=O)(=O)(N1[C@H](C[C@@H](F)C1)C(C)(C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](C[C@H](F)C1)C(C)(C)C)c1ccc(cc1)C
Title of publication	Boron trifluoride etherate functioning as a fluorine source in an iodosobenzene-mediated intramolecular aminofluorination of homoallylic amines.
Authors of publication	Cui, Jian; Jia, Qun; Feng, Ruo-Zhu; Liu, Shan-Shan; He, Tian; Zhang, Chi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1442 - 1445
a	6.189 ± 0.001 Å
b	12.134 ± 0.0014 Å
c	19.64 ± 0.007 Å
α	90°
β	94.544 ± 0.005°
γ	90°
Cell volume	1470.3 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0514
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513813.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513813.cif
106780	2014-03-16	cif/ Adding structures of 1513813 via cif-deposit CGI script.	1513813.cif