Crystallography Open Database

Information card for entry 1534126

Preview

Coordinates	1534126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O3
Calculated formula	C16 H13 N O3
SMILES	O=C1C(=O)C=C2N(C(=O)C(C2=C1)(C)C)c1ccccc1
Title of publication	A bio-inspired synthesis of oxindoles by catalytic aerobic dual C‒H functionalization of phenols
Authors of publication	Huang, Zheng; Askari, Mohammad S.; Esguerra, Kenneth Virgel N.; Dai, Tian-Yang; Kwon, Ohhyeon; Ottenwaelder, Xavier; Lumb, Jean-Philip
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	358
a	7.2317 ± 0.0005 Å
b	11.2958 ± 0.0007 Å
c	32.232 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2633 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
175924 (current)	2016-02-05	cif/ Updating files of 1534126, 1534127, 1534128, 1534129, 1534130 Original log message: Adding full bibliography for 1534126--1534130.cif.	1534126.cif
160592	2015-10-07	cif/ Adding structures of 1534126, 1534127, 1534128, 1534129, 1534130 via cif-deposit CGI script.	1534126.cif