Crystallography Open Database

Information card for entry 7222400

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Structure parameters

Formula	C27 H28 N2 O7 S
Calculated formula	C27 H28 N2 O7 S
SMILES	S(=O)(=O)(Nc1ccc2OC(NC(c2c1)(C(=O)OCC)C(=O)OCC)c1ccccc1)c1ccc(C)cc1
Title of publication	Brønsted Acid-Promoted [3 + 3] Cycloaddition of Azomethine Ylides with Quinone Monoimine: A Practical Method towards Dihydrobenzoxazine Derivatives
Authors of publication	Guo, Hongchao; Wu, Yang; Liu, Honglei; Zhang, Lei; Xiao, Yumei; Qiao, Guanyu; Sun, Zhanhu
Journal of publication	RSC Adv.
Year of publication	2015
a	18.485 ± 0.004 Å
b	14.715 ± 0.003 Å
c	20.774 ± 0.004 Å
α	90°
β	105.79 ± 0.03°
γ	90°
Cell volume	5437 ± 2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.243
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222400.cif
159540	2015-10-02	cif/ Adding structures of 7222400 via cif-deposit CGI script.	7222400.cif