Crystallography Open Database

Information card for entry 7128820

Preview

Coordinates	7128820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 N3 O8
Calculated formula	C27 H29 N3 O8
SMILES	O(CC)C(=O)C1(N=C([C@H]2[C@@H]1C(N(=O)=O)=CN(Cc1ccccc1)[C@H]2OC)c1ccccc1O)C(=O)OCC.O(CC)C(=O)C1(N=C([C@@H]2[C@H]1C(N(=O)=O)=CN(Cc1ccccc1)[C@@H]2OC)c1ccccc1O)C(=O)OCC
Title of publication	Diastereoselective trifunctionalization of pyridinium salts to access structurally crowded azaheteropolycycles.
Authors of publication	Cui, Zhaohui; Zhang, Kuan; Gu, Lijie; Bu, Zhanwei; Zhao, Junwei; Wang, Qilin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	74
Pages of publication	9402 - 9405
a	8.069 ± 0.0002 Å
b	11.2404 ± 0.0003 Å
c	27.7333 ± 0.0008 Å
α	90°
β	93.281 ± 0.001°
γ	90°
Cell volume	2511.25 ± 0.12 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269651 (current)	2021-10-06	cif/ Updating files of 7128819, 7128820, 7128821, 7128822 Original log message: Adding full bibliography for 7128819--7128822.cif.	7128820.cif
268087	2021-08-17	cif/ Adding structures of 7128819, 7128820, 7128821, 7128822 via cif-deposit CGI script.	7128820.cif