Crystallography Open Database

Information card for entry 1553824

Preview

Coordinates	1553824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 N2 O5
Calculated formula	C26 H28 N2 O5
SMILES	[C@@]12(C[C@H]3[C@@H]([C@H](C(=N[C@@]13C)C)[C@@H]2c1cc(ccc1)N(=O)=O)c1ccccc1)C(=O)OCCOC.[C@]12(C[C@@H]3[C@H]([C@@H](C(=N[C@]13C)C)[C@H]2c1cc(ccc1)N(=O)=O)c1ccccc1)C(=O)OCCOC
Title of publication	An unexpected acid-catalyzed decomposition reaction of cilnidipine and pranidipine to the decarboxylative bridged tricyclic products via cascade rearrangements
Authors of publication	Yang, Minghua; Zhang, Shusheng; Zhang, Xiang; Wang, Haoyang; Zhang, Fang; Hou, Yuting; Su, Yue; Guo, Yinlong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	11
Pages of publication	2163
a	7.75 ± 0.001 Å
b	20.882 ± 0.003 Å
c	14.5149 ± 0.0019 Å
α	90°
β	93.914 ± 0.003°
γ	90°
Cell volume	2343.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1081
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1691
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
236070 (current)	2019-11-24	cif/ Adding structures of 1553824 via cif-deposit CGI script.	1553824.cif