Crystallography Open Database

Information card for entry 1529216

Preview

Coordinates	1529216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl N2 O2
Calculated formula	C26 H21 Cl N2 O2
SMILES	C1Cc2ccccc2[C@H]2[C@@H](C(=O)N(C(=O)c3ccccc3)N12)C(=C\Cl)\c1ccccc1
Title of publication	Cycloaddition of cyclobutenone and azomethine imine enabled by chiral isothiourea organic catalysts
Authors of publication	Li, Bao-Sheng; Wang, Yuhuang; Jin, Zhichao; Chi, Yonggui Robin
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	6008
a	9.5286 ± 0.0002 Å
b	10.2653 ± 0.0003 Å
c	21.7873 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2131.1 ± 0.09 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.0496
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
170945 (current)	2015-12-09	cif/ Updating files of 1529216 Original log message: Adding full bibliography for 1529216.cif.	1529216.cif
152312	2015-07-21	cif/ Adding structures of 1529216 via cif-deposit CGI script.	1529216.cif