Crystallography Open Database

Information card for entry 1545224

Preview

Coordinates	1545224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Cl N O2
Calculated formula	C20 H22 Cl N O2
SMILES	Cl[C@@H]1C[C@@H](N2C[C@@H]1Cc1cc(c(cc21)OC)OC)c1ccccc1.Cl[C@H]1C[C@H](N2C[C@H]1Cc1cc(c(cc21)OC)OC)c1ccccc1
Title of publication	Synthesis of Tricyclic Benzazocines by Aza-Prins Reaction.
Authors of publication	Katamura, Tomohiro; Shimizu, Tomoaki; Mutoh, Yuichiro; Saito, Shinichi
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	266 - 269
a	9.4681 ± 0.0007 Å
b	10.7397 ± 0.0008 Å
c	17.004 ± 0.0013 Å
α	84.758 ± 0.001°
β	88.568 ± 0.001°
γ	77.89 ± 0.001°
Cell volume	1683.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
191316 (current)	2017-02-04	cif/ Adding structures of 1545224 via cif-deposit CGI script.	1545224.cif