Crystallography Open Database

Information card for entry 4033264

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Coordinates	4033264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 I O4
Calculated formula	C8 H7 I O4
SMILES	IC(=C\OC1OC(=O)C(=C1)C)/C=O
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	33.7382 ± 0.0008 Å
b	26.6877 ± 0.0008 Å
c	4.17233 ± 0.00011 Å
α	90°
β	90°
γ	90°
Cell volume	3756.74 ± 0.17 Å³
Cell temperature	117 K
Ambient diffraction temperature	117 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.068
Weighted residual factors for all reflections	0.1608
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	0.9423
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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