Crystallography Open Database

Information card for entry 4035870

Preview

Coordinates	4035870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O2
Calculated formula	C16 H18 O2
SMILES	O=C1[C@]23C[C@]4(O[C@]53[C@@H]3[C@H]6C[C@H]([C@@H]2[C@H]6[C@H]5CC4)[C@H]13)C.O=C1[C@@]23C[C@@]4(O[C@@]53[C@H]3[C@@H]6C[C@@H]([C@H]2[C@@H]6[C@@H]5CC4)[C@@H]13)C
Title of publication	Molecular Acrobatics in Polycyclic Frames: Synthesis of Functionalized D<sub>3</sub>-Trishomocubanes via the Rearrangement Approach.
Authors of publication	Kotha, Sambasivarao; Cheekatla, Subba Rao
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6315 - 6324
a	7.3329 ± 0.0005 Å
b	11.999 ± 0.0008 Å
c	13.2043 ± 0.0009 Å
α	90°
β	97.019 ± 0.006°
γ	90°
Cell volume	1153.11 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
227282 (current)	2019-11-11	cif/ Adding structures of 4035870 via cif-deposit CGI script.	4035870.cif