Crystallography Open Database

Information card for entry 7126916

Preview

Coordinates	7126916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 Cl2 N O2 S
Calculated formula	C14 H17 Cl2 N O2 S
Title of publication	Synthesis and hetero-Diels-Alder reactions of enantiomerically pure dihydro-1<i>H</i>-azepines.
Authors of publication	Craig, Donald; Spreadbury, Samuel R. J.; White, Andrew J. P.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	68
Pages of publication	9803 - 9806
a	11.9152 ± 0.0007 Å
b	7.6328 ± 0.0005 Å
c	16.9893 ± 0.0011 Å
α	90°
β	93.025 ± 0.006°
γ	90°
Cell volume	1542.96 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
256013 (current)	2020-09-06	cif/ Updating files of 7126916, 7126917, 7126918, 7126919 Original log message: Adding full bibliography for 7126916--7126919.cif.	7126916.cif
254292	2020-07-15	cif/ Adding structures of 7126916, 7126917, 7126918, 7126919 via cif-deposit CGI script.	7126916.cif