Crystallography Open Database

Information card for entry 4035869

Preview

Coordinates	4035869.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	D3-trishomocubane
Chemical name	rearranged cage ketone
Formula	C28 H26 O
Calculated formula	C28 H26 O
SMILES	O=C1[C@H]2[C@@H]3[C@H]4[C@@H]5[C@H]([C@@H]2C4)[C@@]21C[C@@]1(CC[C@]32[C@]5(C1)c1ccccc1)c1ccccc1.O=C1[C@@H]2[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]2C4)[C@]21C[C@]1(CC[C@@]32[C@@]5(C1)c1ccccc1)c1ccccc1
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	21.4018 ± 0.0011 Å
b	9.5715 ± 0.0004 Å
c	19.6398 ± 0.001 Å
α	90°
β	110.448 ± 0.006°
γ	90°
Cell volume	3769.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
227281 (current)	2019-11-11	cif/ Adding structures of 4035869 via cif-deposit CGI script.	4035869.cif