Crystallography Open Database

Information card for entry 1565144

Preview

Coordinates	1565144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O4
Calculated formula	C16 H16 N2 O4
SMILES	O=N(=O)C1=CN2Cc3c(cccc3)[C@H]2[C@H]2[C@H]1C[C@@H](O)CC2=O.O=N(=O)C1=CN2Cc3c(cccc3)[C@@H]2[C@@H]2[C@@H]1C[C@H](O)CC2=O
Title of publication	Skeletal remodeling of chalcone-based pyridinium salts to access isoindoline polycycles and their bridged derivatives
Authors of publication	Wang, Lele; Han, Hua-Bin; Gu, Lijie; Zhang, Wenjing; Zhao, Junwei; Wang, Qi-Lin
Journal of publication	Chemical Science
Year of publication	2021
a	11.689 ± 0.0009 Å
b	5.846 ± 0.0004 Å
c	19.4233 ± 0.0015 Å
α	90°
β	92.761 ± 0.007°
γ	90°
Cell volume	1325.73 ± 0.17 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0722
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270546 (current)	2021-11-10	cif/ Adding structures of 1565143, 1565144, 1565145, 1565146, 1565147, 1565148, 1565149, 1565150, 1565151, 1565152, 1565153, 1565154 via cif-deposit CGI script.	1565144.cif