Crystallography Open Database

Information card for entry 7226429

Preview

Structure parameters

Formula	C39 H42 Cl N3 O6
Calculated formula	C39 H42 Cl N3 O6
SMILES	CCCC[n+]1c2ccccc2n(c1)[C@@H](C(=O)c1ccc(cc1)Cl)[C@@H](C1=C([O-])c2ccccc2C1=O)c1cc(C)ccc1.C(=O)N(C)C.O.O.CCCC[n+]1c2ccccc2n(c1)[C@H](C(=O)c1ccc(cc1)Cl)[C@H](C1=C([O-])c2ccccc2C1=O)c1cc(C)ccc1.C(=O)N(C)C.O.O
Title of publication	Formation of zwitterionic salts via three-component reaction of benzimidazolium bromides, aromatic aldehydes and 1,3-indanedione
Authors of publication	Jin, Gong; Sun, Jing; Yan, Chao Guo
Journal of publication	RSC Adv.
Year of publication	2016
a	8.8753 ± 0.0017 Å
b	16.06 ± 0.003 Å
c	26.02 ± 0.005 Å
α	90°
β	94.574 ± 0.006°
γ	90°
Cell volume	3697 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0972
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226429.cif
186118	2016-09-01	cif/ Adding structures of 7226428, 7226429, 7226430, 7226431 via cif-deposit CGI script.	7226429.cif