Crystallography Open Database

Information card for entry 1544698

Preview

Coordinates	1544698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N2 O4 S
Calculated formula	C23 H26 N2 O4 S
SMILES	S(=O)(=O)(N1C[C@@]2(C(=O)c3ccccc3NC(=O)C)[C@@H](C1)CCC2)c1ccc(cc1)C.S(=O)(=O)(N1C[C@]2(C(=O)c3ccccc3NC(=O)C)[C@H](C1)CCC2)c1ccc(cc1)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	8.7498 ± 0.0017 Å
b	12.278 ± 0.003 Å
c	20.161 ± 0.004 Å
α	90°
β	100.27 ± 0.03°
γ	90°
Cell volume	2131.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0417
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
189953 (current)	2017-01-06	cif/ Updating files of 1544698, 1544699, 1544700 Original log message: Adding full bibliography for 1544698--1544700.cif.	1544698.cif
188784	2016-12-01	cif/ Adding structures of 1544698 via cif-deposit CGI script.	1544698.cif