Crystallography Open Database

Information card for entry 4037536

Preview

Coordinates	4037536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H38
Calculated formula	C20 H38
SMILES	[C@@H]1([C@@H](CC[C@H](C1)C)C(C)C)[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
Title of publication	Stereochemistry of the Menthyl Grignard Reagent: Generation, Composition, Dynamics, and Reactions with Electrophiles.
Authors of publication	Koller, Sebastian; Gatzka, Julia; Wong, Kit Ming; Altmann, Philipp J.; Pöthig, Alexander; Hintermann, Lukas
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15009 - 15028
a	8.262 ± 0.0009 Å
b	8.262 ± 0.0009 Å
c	27.103 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1850.1 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	2
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
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
236295 (current)	2019-11-24	cif/ Adding structures of 4037536 via cif-deposit CGI script.	4037536.cif