Crystallography Open Database

Information card for entry 4517741

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Structure parameters

Formula	C22 H17 N5 O2
Calculated formula	C22 H17 N5 O2
SMILES	O1C(=O)N(Cc2ccccc2)C(c2ccccc12)c1nnnn1c1ccccc1
Title of publication	Scaffolding-induced property modulation of chemical space.
Authors of publication	Li, Jingyao; Di Lorenzo, Vincenzo; Patil, Pravin; Ruiz Moreno, Angel J.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Velasco-Velázquez, Marco A; Dömling, Alexander
Journal of publication	ACS combinatorial science
Year of publication	2020
a	10.2675 ± 0.0001 Å
b	14.2614 ± 0.0001 Å
c	12.6118 ± 0.0001 Å
α	90°
β	103.552 ± 0.001°
γ	90°
Cell volume	1795.31 ± 0.03 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
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	0.0364
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517741.cif
252993	2020-06-09	cif/ Adding structures of 4517741 via cif-deposit CGI script.	4517741.cif