Crystallography Open Database

Information card for entry 7155674

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Structure parameters

Formula	C15 H18 O5
Calculated formula	C15 H18 O5
SMILES	O=C1O[C@H]2CC[C@@H]3[C@H]4C(=C[C@@H]([C@@]13[C@H]2O)CC4)C(=O)OC.O=C1O[C@@H]2CC[C@H]3[C@@H]4C(=C[C@H]([C@]13[C@@H]2O)CC4)C(=O)OC
Title of publication	Fast & easy preparation of 3D scaffolds from methyl benzoate by a diversity oriented synthesis strategy based on Diels-Alder and ene-reactions
Authors of publication	BROSSARD, Dominique; Retailleau, Pascal; Dumontet, Vincent; Breton, Philippe; Desrat, Sandy; Roussi, Fanny
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	8.4275 ± 0.0009 Å
b	17.516 ± 0.0013 Å
c	8.9932 ± 0.0007 Å
α	90°
β	99.603 ± 0.007°
γ	90°
Cell volume	1308.9 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155674.cif
197679	2017-06-09	cif/ Adding structures of 7155671, 7155672, 7155673, 7155674 via cif-deposit CGI script.	7155674.cif