Crystallography Open Database

Information card for entry 1565145

Preview

Coordinates	1565145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N3 O5
Calculated formula	C27 H23 N3 O5
SMILES	c1ccccc1C(=O)[C@@]1([C@H]2c3ccccc3CN2C=C([C@@H]1/C=C\C(=C(/C)O)C(=O)C)N(=O)=O)C#N.c1ccccc1C(=O)[C@]1([C@@H]2c3ccccc3CN2C=C([C@H]1/C=C\C(=C(/C)O)C(=O)C)N(=O)=O)C#N
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	8.719 ± 0.003 Å
b	11.529 ± 0.005 Å
c	12.887 ± 0.005 Å
α	86.887 ± 0.013°
β	72.756 ± 0.013°
γ	74.684 ± 0.012°
Cell volume	1192.8 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1507
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1565145.cif