Crystallography Open Database

Information card for entry 7155836

Preview

Coordinates	7155836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N3 O6
Calculated formula	C21 H23 N3 O6
SMILES	c1cc(C)ccc1[C@@H]1C(C#N)(C#N)[C@@](C(=O)OC)(CC(=O)OC)N[C@H]1C(=O)OCC.c1cc(C)ccc1[C@H]1C(C#N)(C#N)[C@](C(=O)OC)(CC(=O)OC)N[C@@H]1C(=O)OCC
Title of publication	Selective synthesis of tetrahydroimidazo[1,2-a]pyridine and pyrrolidine derivatives via One-pot two-step reaction
Authors of publication	Zhang, Yu; Sun, Jing; Shen, Guo-Liang; Yan, Chao Guo
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.1043 ± 0.0015 Å
b	10.3101 ± 0.0017 Å
c	12.91 ± 0.002 Å
α	108.789 ± 0.004°
β	106.251 ± 0.004°
γ	98.82 ± 0.005°
Cell volume	1061.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
199848 (current)	2017-08-19	cif/ Adding structures of 7155833, 7155834, 7155835, 7155836, 7155837, 7155838, 7155839, 7155840 via cif-deposit CGI script.	7155836.cif