Crystallography Open Database

Information card for entry 7121401

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Structure parameters

Formula	C25 H26 N2 O4 S2
Calculated formula	C25 H26 N2 O4 S2
Title of publication	Brønsted acid-catalyzed formal [5+2+1] cycloaddition of ynamides and isoxazoles with water: access to oxygen-bridged tetrahydro-1,4-oxazepines.
Authors of publication	Zhao, Yingying; Wang, Chunxiang; Hu, Yancheng; Wan, Boshun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	32
Pages of publication	3963 - 3966
a	21.6271 ± 0.0008 Å
b	21.6271 ± 0.0008 Å
c	10.6708 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4991.1 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7121401.cif
228082	2019-11-17	cif/ Updating files of 7121401, 7121402 Original log message: Adding full bibliography for 7121401--7121402.cif.	7121401.cif
206991	2018-03-17	cif/ Adding structures of 7121401, 7121402 via cif-deposit CGI script.	7121401.cif