Crystallography Open Database

Information card for entry 4124726

Preview

Coordinates	4124726.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-3,10-dichloro-6-cyclohexyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole
Formula	C21 H19 Cl2 N O
Calculated formula	C21 H19 Cl2 N O
SMILES	Clc1ccc2c(c1)O[C@H](n1c3ccc(Cl)cc3cc21)C1CCCCC1
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	5.5752 ± 0.0004 Å
b	15.0262 ± 0.001 Å
c	21.0896 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1766.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0206
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0533
Weighted residual factors for all reflections included in the refinement	0.0534
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	4124726.cif
169685	2015-10-23	cif/ Adding structures of 4124726 via cif-deposit CGI script.	4124726.cif