Crystallography Open Database

Information card for entry 1555452

Preview

Coordinates	1555452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 O4
Calculated formula	C24 H36 O4
SMILES	O(C)C(=O)[C@H]1C[C@]2(C[C@H](OC(=O)[C@@H]12)[C@@]1([C@@H]2[C@](C(=C)CCC2)(CC[C@H]1C)C)C)C
Title of publication	Scopariusicides, Novel Unsymmetrical Cyclobutanes: Structural Elucidation and Concise Synthesis by a Combination of Intermolecular [2 + 2] Cycloaddition and C-H Functionalization.
Authors of publication	Zhou, Min; Li, Xing-Ren; Tang, Jian-Wei; Liu, Yang; Li, Xiao-Nian; Wu, Bin; Qin, Hong-Bo; Du, Xue; Li, Li-Mei; Wang, Wei-Guang; Pu, Jian-Xin; Sun, Han-Dong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6062 - 6065
a	10.27 ± 0.002 Å
b	7.257 ± 0.0016 Å
c	14.424 ± 0.003 Å
α	90°
β	92.479 ± 0.003°
γ	90°
Cell volume	1074 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
238700 (current)	2019-11-24	cif/ Adding structures of 1555452 via cif-deposit CGI script.	1555452.cif