Crystallography Open Database

Information card for entry 4516884

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Structure parameters

Formula	C23 H20 N2 O2
Calculated formula	C23 H20 N2 O2
Title of publication	Autoxidation of Heterocyclic Aminals.
Authors of publication	Zhai, Feng; Jordan, Richard F.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	3055 - 3063
a	9.266 ± 0.0011 Å
b	15.0394 ± 0.0017 Å
c	13.5414 ± 0.0016 Å
α	90°
β	104.785 ± 0.003°
γ	90°
Cell volume	1824.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1043
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4516884.cif
239612	2019-11-24	cif/ Adding structures of 4516884 via cif-deposit CGI script.	4516884.cif