Crystallography Open Database

Information card for entry 4033265

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Structure parameters

Formula	C9 H9 I O5
Calculated formula	C9 H9 I O5
SMILES	I/C(=C\OC1OC(=O)C(=C1)C)C(=O)OC
Title of publication	Synthetic access to non-canonical strigolactones - Syntheses of carlactonic acid and methyl carlactonoate.
Authors of publication	Dieckmann, Michael Christian; Dakas, Pierre-Yves; De Mesmaeker, Alain
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	4.2649 ± 0.0018 Å
b	27.927 ± 0.007 Å
c	9.166 ± 0.002 Å
α	90°
β	100.79 ± 0.03°
γ	90°
Cell volume	1072.4 ± 0.6 Å³
Cell temperature	117 K
Ambient diffraction temperature	117 K
Number of distinct elements	4
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	0.0881
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for all reflections	0.1463
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.0978
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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