Crystallography Open Database

Information card for entry 1540692

Preview

Coordinates	1540692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O4
Calculated formula	C12 H13 N O4
SMILES	o1c([C@@H]2[C@@H](N(=O)=O)CC(=C(C2)C)C=O)ccc1
Title of publication	Asymmetric α,γ-Regioselective [3 + 3] Formal Cycloadditions of α,β-Unsaturated Aldehydes via Cascade Dienamine-Dienamine Catalysis.
Authors of publication	Xiao, Wei; Yin, Xiang; Zhou, Zhi; Du, Wei; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	1
Pages of publication	116 - 119
a	7.72422 ± 0.0001 Å
b	8.94615 ± 0.00012 Å
c	17.2197 ± 0.0002 Å
α	90°
β	101.049 ± 0.0013°
γ	90°
Cell volume	1167.86 ± 0.03 Å³
Cell temperature	288.94 ± 0.1 K
Ambient diffraction temperature	288.94 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1540692.cif
175823	2016-02-04	cif/ Updating files of 1540692 Original log message: Adding full bibliography for 1540692.cif.	1540692.cif
171524	2015-12-15	cif/ Adding structures of 1540692 via cif-deposit CGI script.	1540692.cif