Crystallography Open Database

Information card for entry 1529865

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Structure parameters

Formula	C35 H36 O5
Calculated formula	C35 H36 O5
SMILES	O1c2c(cccc2)[C@H]2C[C@H](O[C@@H](c3ccc(OC)cc3)[C@@H]2[C@H]1c1ccc(OC)cc1)CCc1ccc(OC)cc1.O1c2c(cccc2)[C@@H]2C[C@@H](O[C@H](c3ccc(OC)cc3)[C@H]2[C@@H]1c1ccc(OC)cc1)CCc1ccc(OC)cc1
Title of publication	Synthesis of Diarylheptanoid Scaffolds Inspired by Calyxins I and J.
Authors of publication	Ackrill, Thomas D.; Sparkes, Hazel A.; Willis, Christine L.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3884 - 3887
a	14.7165 ± 0.0004 Å
b	5.7937 ± 0.0001 Å
c	33.4045 ± 0.0008 Å
α	90°
β	101.755 ± 0.001°
γ	90°
Cell volume	2788.43 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0659
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529865.cif
154521	2015-09-05	cif/ Adding structures of 1529863, 1529864, 1529865 via cif-deposit CGI script.	1529865.cif