Crystallography Open Database

Information card for entry 7233764

Preview

Structure parameters

Formula	C31 H24 N2 O4
Calculated formula	C31 H24 N2 O4
Title of publication	Catalyst- and additive-free Baeyer–Villiger-type oxidation of α-iodocyclopentenones to α-pyrones: using air as the oxidant
Authors of publication	Zhou, Yuanyuan; Chen, Xianxiao; Ling, Xiangxiang; Rao, Weidong
Journal of publication	Green Chemistry
Year of publication	2019
Journal volume	21
Journal issue	20
Pages of publication	5611
a	18.5772 ± 0.0013 Å
b	6.9751 ± 0.0005 Å
c	19.5651 ± 0.0014 Å
α	90°
β	90.586 ± 0.002°
γ	90°
Cell volume	2535.1 ± 0.3 Å³
Cell temperature	283 ± 2 K
Ambient diffraction temperature	283.47 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1699
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233764.cif
224614	2019-11-08	cif/ Updating files of 7233764 Original log message: Adding full bibliography for 7233764.cif.	7233764.cif
218149	2019-09-11	cif/ Adding structures of 7233764 via cif-deposit CGI script.	7233764.cif