Crystallography Open Database

Information card for entry 1546031

Preview

Coordinates	1546031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O
Calculated formula	C21 H19 N O
SMILES	N1(CC(c2ccccc12)(C)C)C(=O)c1cccc2ccccc12
Title of publication	Intramolecular, Site-Selective, Iodine-Mediated, Amination of Unactivated (sp(3))C-H Bonds for the Synthesis of Indoline Derivatives.
Authors of publication	Long, Jinguo; Cao, Xin; Zhu, Longzhi; Qiu, Renhua; Au, Chak-Tong; Yin, Shuang-Feng; Iwasaki, Takanori; Kambe, Nobuaki
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	2793 - 2796
a	10.0738 ± 0.0019 Å
b	7.7949 ± 0.0015 Å
c	20.89 ± 0.004 Å
α	90°
β	99.429 ± 0.004°
γ	90°
Cell volume	1618.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0994
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
197502 (current)	2017-06-05	cif/ Updating files of 1546031 Original log message: Adding full bibliography for 1546031.cif.	1546031.cif
196681	2017-05-17	cif/ Adding structures of 1546031 via cif-deposit CGI script.	1546031.cif