Crystallography Open Database

Information card for entry 4038210

Preview

Structure parameters

Common name	458a
Formula	C23 H26 N4 O3 S
Calculated formula	C23 H26 N4 O3 S
SMILES	S(=O)([O-])(=Nc1ccncc1)c1ccc(OC)cc1.n1(c[n+](c2c1cccc2)CC)CC
Title of publication	Pyridinyl Amide Ion Pairs as Lewis Base Organocatalysts.
Authors of publication	Helberg, Julian; Ampßler, Torsten; Zipse, Hendrik
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	11.9827 ± 0.0009 Å
b	9.639 ± 0.0007 Å
c	18.4664 ± 0.0015 Å
α	90°
β	90.582 ± 0.003°
γ	90°
Cell volume	2132.8 ± 0.3 Å³
Cell temperature	107 ± 2 K
Ambient diffraction temperature	107 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4038210.cif
250460	2020-04-08	cif/ Adding structures of 4038203, 4038204, 4038205, 4038206, 4038207, 4038208, 4038209, 4038210, 4038211, 4038212, 4038213, 4038214, 4038215, 4038216, 4038217, 4038218, 4038219, 4038220 via cif-deposit CGI script.	4038210.cif