Crystallography Open Database

Information card for entry 4124727

Preview

Coordinates	4124727.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-3,10-dichloro-6-(2-methoxyphenyl)-6H-benzo[5,6][1,3]oxazino[3,4-a]indole
Formula	C22 H15 Cl2 N O2
Calculated formula	C22 H15 Cl2 N O2
SMILES	Clc1ccc2c(c1)O[C@H](n1c3ccc(Cl)cc3cc21)c1c(cccc1)OC
Title of publication	Enantioselective Synthesis of Hemiaminals via Pd-Catalyzed C-N Coupling with Chiral Bisphosphine Mono-oxides.
Authors of publication	Li, Hongming; Belyk, Kevin M.; Yin, Jingjun; Chen, Qinghao; Hyde, Alan; Ji, Yining; Oliver, Steven; Tudge, Matthew T.; Campeau, Louis-Charles; Campos, Kevin R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	43
Pages of publication	13728 - 13731
a	11.5618 ± 0.0005 Å
b	5.8 ± 0.0002 Å
c	13.3062 ± 0.0005 Å
α	90°
β	105.725 ± 0.001°
γ	90°
Cell volume	858.9 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0564
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170072 (current)	2015-11-06	cif/ Updating files of 4124726, 4124727 Original log message: Adding full bibliography for 4124726--4124727.cif.	4124727.cif
169686	2015-10-23	cif/ Adding structures of 4124727 via cif-deposit CGI script.	4124727.cif