Crystallography Open Database

Information card for entry 1502433

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Structure parameters

Formula	C15 H13 F2 N O
Calculated formula	C15 H13 F2 N O
SMILES	OC1(N(c2ccccc2C1(F)F)C)c1ccccc1
Title of publication	An efficient difluorohydroxylation of indoles using selectfluor as a fluorinating reagent.
Authors of publication	Lin, Riyuan; Ding, Shengtao; Shi, Zhuangzhi; Jiao, Ning
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	17
Pages of publication	4498 - 4501
a	9.9577 ± 0.0006 Å
b	13.8736 ± 0.0008 Å
c	8.9291 ± 0.0005 Å
α	90°
β	96.997 ± 0.002°
γ	90°
Cell volume	1224.36 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0415
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502433.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.	1502433.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502433.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502433.cif
35731	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502433 via cif-deposit CGI script.	1502433.cif