Crystallography Open Database

Information card for entry 1565143

Preview

Coordinates	1565143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 N2 O5
Calculated formula	C36 H28 N2 O5
SMILES	c1ccccc1C(=O)[C@@H]1[C@H]2c3ccccc3CN2C=C([C@@H]1CC=C(C(=O)c1ccccc1)C(=O)c1ccccc1)N(=O)=O.c1ccccc1C(=O)[C@H]1[C@@H]2c3ccccc3CN2C=C([C@H]1CC=C(C(=O)c1ccccc1)C(=O)c1ccccc1)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	17.46 ± 0.03 Å
b	13.75 ± 0.02 Å
c	23.42 ± 0.06 Å
α	90°
β	90°
γ	90°
Cell volume	5623 ± 19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.02 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1261
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1565143.cif