Crystallography Open Database

Information card for entry 1553430

Preview

Coordinates	1553430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl N O2
Calculated formula	C17 H16 Cl N O2
SMILES	ClCCCN1c2c([C@@H](O)c3c(C1=O)cccc3)cccc2
Title of publication	Asymmetric transfer hydrogenation of seven membered tricyclic ketones: N-substituted dibenzo[b,e]azepine-6,11-dione driven by nonclassical CH/O interactions
Authors of publication	Vyas, Vijyesh K.; Bhanage, Bhalchandra M.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	5
Pages of publication	614
a	8.1449 ± 0.0002 Å
b	10.8999 ± 0.0004 Å
c	16.4545 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1460.81 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234987 (current)	2019-11-23	cif/ Adding structures of 1553430 via cif-deposit CGI script.	1553430.cif