Crystallography Open Database

Information card for entry 2200930

2200929 << 2200930 >> 2200931

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Structure parameters

Common name	Octanoic acid derivative of a macrocyclic salicylate
Chemical name	2-[(7R,9S,10R,12E)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5H- 6-oxa-benzocyclododecen-7-yl]ethyl octanoate
Formula	C26 H38 O6
Calculated formula	C26 H38 O6
SMILES	c12c(O)cccc1C/C=C/C[C@@H](C)[C@@H](O)C[C@H](OC2=O)CCOC(=O)CCCCCCC
Title of publication	2-[(7<i>R</i>,9<i>S</i>,10<i>R</i>,12<i>E</i>)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5<i>H</i>-6-oxa-benzocyclododecen-7-yl]ethyl octanoate
Authors of publication	Esser, Lothar; De Brabander, Jef K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2002
Journal volume	58
Journal issue	2
Pages of publication	o142 - o144
a	14.7661 ± 0.0003 Å
b	10.5226 ± 0.0002 Å
c	16.8753 ± 0.0005 Å
α	90°
β	98.8586 ± 0.0007°
γ	90°
Cell volume	2590.77 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0745
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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