Crystallography Open Database

Information card for entry 1564689

Preview

Structure parameters

Chemical name	(2<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
Formula	C16 H20 O4
Calculated formula	C16 H20 O4
SMILES	C=C[C@H](OC)[C@@H](C(=O)[C@H](OC(=O)c1ccccc1)C)C
Title of publication	(2<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
Authors of publication	Schmidt, Ann-Christin; Iovkova, Lyuba; Hiersemann, Martin
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	9
Pages of publication	x210951
a	8.1297 ± 0.0004 Å
b	11.8232 ± 0.0006 Å
c	15.7213 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1511.12 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0601
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
269206 (current)	2021-09-18	cif/ hkl/ Adding structures of 1564689 via cif-deposit CGI script.	1564689.cif 1564689.hkl