Crystallography Open Database

Information card for entry 1529864

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Structure parameters

Formula	C32 H30 O2
Calculated formula	C32 H30 O2
SMILES	O1[C@H](c2ccccc2)[C@@H]2[C@@H](c3c1cccc3)C[C@@H](O[C@H]2c1ccccc1)CCc1ccccc1.O1[C@@H](c2ccccc2)[C@H]2[C@H](c3c1cccc3)C[C@H](O[C@@H]2c1ccccc1)CCc1ccccc1
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	7.0588 ± 0.0002 Å
b	11.869 ± 0.0003 Å
c	15.6316 ± 0.0004 Å
α	105.145 ± 0.002°
β	101.933 ± 0.002°
γ	100.657 ± 0.002°
Cell volume	1196.58 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1529864.cif
154521	2015-09-05	cif/ Adding structures of 1529863, 1529864, 1529865 via cif-deposit CGI script.	1529864.cif