Crystallography Open Database

Information card for entry 1529863

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Structure parameters

Formula	C25 H26 O2
Calculated formula	C25 H26 O2
SMILES	c1ccccc1/C=C/[C@H](c1ccccc1O)C[C@H](CCc1ccccc1)O.c1ccccc1/C=C/[C@@H](c1ccccc1O)C[C@@H](CCc1ccccc1)O
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	12.3364 ± 0.0006 Å
b	8.7782 ± 0.0004 Å
c	36.9717 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4003.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1412
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	1529863.cif
154521	2015-09-05	cif/ Adding structures of 1529863, 1529864, 1529865 via cif-deposit CGI script.	1529863.cif