Crystallography Open Database

Information card for entry 7156902

Preview

Coordinates	7156902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br O2
Calculated formula	C19 H19 Br O2
Title of publication	How an early or late transition state impacts the stereoselectivity of tetrahydropyran formation by intramolecular oxa-Michael addition.
Authors of publication	Csókás, Dániel; Ho, Annabel Xuan Ying; Ramabhadran, Raghunath O.; Bates, Roderick W.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	25
Pages of publication	6293 - 6304
a	9.6819 ± 0.001 Å
b	9.8937 ± 0.001 Å
c	25.25 ± 0.003 Å
α	90°
β	97.704 ± 0.003°
γ	90°
Cell volume	2396.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1161
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
225173 (current)	2019-11-08	cif/ Updating files of 7156900, 7156901, 7156902 Original log message: Adding full bibliography for 7156900--7156902.cif.	7156902.cif
215789	2019-06-09	cif/ Adding structures of 7156900, 7156901, 7156902 via cif-deposit CGI script.	7156902.cif