Crystallography Open Database

Information card for entry 7157457

Preview

Coordinates	7157457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	CC(=O)C1(C(=O)CCC(=O)C2(C(=O)C)CCCCC2)CCCCC1
Title of publication	Modular synthesis of oligoacetylacetones via site-selective silylation of acetylacetone derivatives.
Authors of publication	Sarkar, Parantap; Inaba, Yuya; Shirakura, Hayato; Yoneda, Tomoki; Inokuma, Yasuhide
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	17
Pages of publication	3297 - 3302
a	9.8166 ± 0.0004 Å
b	12.8538 ± 0.0005 Å
c	14.9915 ± 0.0007 Å
α	90°
β	98.444 ± 0.004°
γ	90°
Cell volume	1871.13 ± 0.14 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0619
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1483
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
252907 (current)	2020-06-05	cif/ Updating files of 7157456, 7157457, 7157458, 7157459, 7157460 Original log message: Adding full bibliography for 7157456--7157460.cif.	7157457.cif
250530	2020-04-09	cif/ Adding structures of 7157456, 7157457, 7157458, 7157459, 7157460 via cif-deposit CGI script.	7157457.cif