Crystallography Open Database

Information card for entry 4518688

Preview

Coordinates	4518688.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2S,4aS,7aR)-2-(3-bromophenyl)-4,4,7,7- tetramethylhexahydrocyclopenta[d][1,3]dioxine
Formula	C17 H23 Br O2
Calculated formula	C17 H23 Br O2
Title of publication	Enantio- and Diastereoselective Carbonyl-Ene Cyclization‒Acetalization Tandem Reaction Catalyzed by Tris(pentafluorophenyl)borane-Assisted Chiral Phosphoric Acids
Authors of publication	Ishihara, Hideyuki; Huang, Jianhao; Mochizuki, Takuya; Hatano, Manabu; Ishihara, Kazuaki
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	10
Pages of publication	6121 - 6127
a	5.9557 ± 0.0009 Å
b	10.9058 ± 0.0017 Å
c	24.74 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1606.9 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0372
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265748 (current)	2021-06-04	cif/ Updating files of 4518688 Original log message: Adding full bibliography for 4518688.cif.	4518688.cif
264986	2021-05-07	cif/ Adding structures of 4518688 via cif-deposit CGI script.	4518688.cif