Crystallography Open Database

Information card for entry 7223255

Preview

Coordinates	7223255.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	10-methyl-8-phenyl-6,7-dioxaspiro[4.5]decane-8,10-diol
Formula	C15 H20 O4
Calculated formula	C15 H20 O4
SMILES	c1(ccccc1)[C@@]1(C[C@](C2(CCCC2)OO1)(O)C)O.c1(ccccc1)[C@]1(C[C@@](C2(CCCC2)OO1)(O)C)O
Title of publication	Synthesis of Endoperoxides by Domino Reactions of Ketones and Molecular Oxygen
Authors of publication	Novkovic, Luka; Trmcic, Milena; Rodić, Marko V; Bihelovic, Filip; Zlatar, Matija; Matovic, Radomir; Saicic, Radomir Nikola
Journal of publication	RSC Adv.
Year of publication	2015
a	9.1244 ± 0.0003 Å
b	14.5321 ± 0.0005 Å
c	21.2515 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2817.88 ± 0.16 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
170310 (current)	2015-11-14	cif/ Adding structures of 7223252, 7223253, 7223254, 7223255 via cif-deposit CGI script.	7223255.cif