Crystallography Open Database

Information card for entry 4131616

Preview

Structure parameters

Formula	C25 H22 N2 O6
Calculated formula	C25 H22 N2 O6
SMILES	O[C@H]1c2c(N3[C@@]45N([C@@H](c6ccccc6)[C@@](OC)(C[C@H]14)C=C5C(=O)OC)C(=O)C3=O)cccc2
Title of publication	Step-Economical Photoassisted Diversity-Oriented Synthesis: Sustaining Cascade Photoreactions in Oxalyl Anilides to Access Complex Polyheterocyclic Molecular Architectures.
Authors of publication	Kuznetsov, Dmitry M.; Kutateladze, Andrei G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	46
Pages of publication	16584 - 16590
a	7.8713 ± 0.0001 Å
b	12.6867 ± 0.0002 Å
c	21.0416 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2101.23 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131616.cif
241792	2019-11-25	cif/ Adding structures of 4131616 via cif-deposit CGI script.	4131616.cif