Crystallography Open Database

Information card for entry 1565146

Preview

Coordinates	1565146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 F N2 O5
Calculated formula	C25 H23 F N2 O5
SMILES	Fc1cccc2[C@H]3N(C=C(N(=O)=O)[C@@H](C/C=C/C(=O)OCC)[C@@H]3C(=O)c3ccccc3)Cc12.Fc1cccc2[C@@H]3N(C=C(N(=O)=O)[C@H](C/C=C/C(=O)OCC)[C@H]3C(=O)c3ccccc3)Cc12
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	5.9883 ± 0.0001 Å
b	22.0176 ± 0.0005 Å
c	16.5031 ± 0.0004 Å
α	90°
β	95.31 ± 0.001°
γ	90°
Cell volume	2166.56 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
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.	1565146.cif