Crystallography Open Database

Information card for entry 4032370

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Structure parameters

Formula	C23 H35 N4 O3 P
Calculated formula	C23 H35 N4 O3 P
SMILES	P1(=O)(N([C@@H]2CCCC[C@H]2N1C(C)C)C(C)C)N1/C=N/[C@@H]([C@H]1c1ccccc1)C(=O)OC
Title of publication	Asymmetric [3 + 2] Cycloaddition of Chiral N-Phosphonyl Imines with Methyl Isocyanoacetate for Accessing to 2-Imidazolines with Switchable Stereoselectivity.
Authors of publication	Qiao, Shuo; Wilcox, Cody B.; Unruh, Daniel K.; Jiang, Bo; Li, Guigen
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	5.9174 ± 0.0014 Å
b	20.176 ± 0.005 Å
c	10.449 ± 0.002 Å
α	90°
β	104.909 ± 0.003°
γ	90°
Cell volume	1205.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032370.cif
194103	2017-03-09	cif/ Adding structures of 4032370 via cif-deposit CGI script.	4032370.cif