Crystallography Open Database

Information card for entry 1565154

Preview

Coordinates	1565154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N2 O5
Calculated formula	C26 H24 N2 O5
SMILES	c1ccccc1C(=O)[C@@H]1[C@H]2c3ccccc3CN2C=C([C@@H]1/C=C/C(=C(C)/O)/C(=O)C)N(=O)=O.c1ccccc1C(=O)[C@H]1[C@@H]2c3ccccc3CN2C=C([C@H]1/C=C/C(=C(C)/O)/C(=O)C)N(=O)=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	15.5191 ± 0.0007 Å
b	9.0804 ± 0.0005 Å
c	30.9354 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4359.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.99 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1353
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
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.	1565154.cif