Crystallography Open Database

Information card for entry 1552975

Preview

Coordinates	1552975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N O2
Calculated formula	C26 H21 N O2
SMILES	N1=C(C=C2C[C@H]3O[C@H](c4c3cccc4)[C@H]2c2c1ccc(OC)c2)c1ccccc1.N1=C(C=C2C[C@@H]3O[C@@H](c4c3cccc4)[C@@H]2c2c1ccc(OC)c2)c1ccccc1
Title of publication	Palladacycle-catalyzed cascade reaction of bicyclic alkenes with alkynyl imines: synthesis of polycyclic 5H-benzo[b]azepines
Authors of publication	Ge, Guang-Cun; Ding, Chang-Hua; Hou, Xue-Long
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	4
Pages of publication	382
a	9.7339 ± 0.0016 Å
b	10.1445 ± 0.0016 Å
c	11.2108 ± 0.0017 Å
α	69.234 ± 0.003°
β	70.764 ± 0.004°
γ	78.702 ± 0.004°
Cell volume	973.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0612
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
232920 (current)	2019-11-23	cif/ Adding structures of 1552975 via cif-deposit CGI script.	1552975.cif