Crystallography Open Database

Information card for entry 1544966

Preview

Coordinates	1544966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O2 S
Calculated formula	C16 H17 N O2 S
SMILES	S1(=O)(=O)N2C(=C([C@H]3[C@@H]2C=CCC3)CC)c2c1cccc2
Title of publication	The Construction of Chiral Fused Azabicycles Using a Pd-Catalyzed Allylic Substitution Cascade and Asymmetric Desymmetrization Strategy.
Authors of publication	An, Qianjin; Liu, Delong; Shen, Jiefeng; Liu, Yangang; Zhang, Wanbin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	238 - 241
a	9.0793 ± 0.0009 Å
b	10.4132 ± 0.001 Å
c	15.2584 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1442.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
191410 (current)	2017-02-04	cif/ Updating files of 1544966, 1544967 Original log message: Adding full bibliography for 1544966--1544967.cif.	1544966.cif
189720	2017-01-01	cif/ Adding structures of 1544966 via cif-deposit CGI script.	1544966.cif