Crystallography Open Database

Information card for entry 7119323

7119322 << 7119323 >> 7119324

Preview

Coordinates	7119323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N O2 S
Calculated formula	C14 H19 N O2 S
SMILES	S1(=O)(=O)N[C@H](Cc2c1cccc2)C1CCCCC1
Title of publication	Synthesis of chiral sultams via palladium-catalyzed intramolecular asymmetric reductive amination.
Authors of publication	Song, Bo; Yu, Chang-Bin; Ji, Yue; Chen, Mu-Wang; Zhou, Yong-Gui
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	10
Pages of publication	1704 - 1707
a	10.1064 ± 0.001 Å
b	12.4748 ± 0.0012 Å
c	21.895 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2760.4 ± 0.5 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	0.0587
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7119323.cif
191462	2017-02-04	cif/ Updating files of 7119322, 7119323 Original log message: Adding full bibliography for 7119322--7119323.cif.	7119323.cif
189921	2017-01-06	cif/ Adding structures of 7119322, 7119323 via cif-deposit CGI script.	7119323.cif