Crystallography Open Database

Information card for entry 1544699

Preview

Coordinates	1544699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N2 O4 S
Calculated formula	C15 H18 N2 O4 S
SMILES	S(=O)(=O)(N1C[C@@H]2[C@@](C1)(C(=O)c1c(NC(=O)C)cccc1)C2)C.S(=O)(=O)(N1C[C@H]2[C@](C1)(C(=O)c1c(NC(=O)C)cccc1)C2)C
Title of publication	Controllable O-Nucleometalation Cyclization Strategy: Access to Divergent Ring-Functionalized Molecules.
Authors of publication	Zheng, Jia; Li, Zun; Wu, Wanqing; Jiang, Huanfeng
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	24
Pages of publication	6232 - 6235
a	8.239 ± 0.0002 Å
b	9.8871 ± 0.0003 Å
c	10.5292 ± 0.0003 Å
α	95.163 ± 0.002°
β	109.34 ± 0.002°
γ	104.536 ± 0.002°
Cell volume	769.2 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
189953 (current)	2017-01-06	cif/ Updating files of 1544698, 1544699, 1544700 Original log message: Adding full bibliography for 1544698--1544700.cif.	1544699.cif
188785	2016-12-01	cif/ Adding structures of 1544699 via cif-deposit CGI script.	1544699.cif