Crystallography Open Database

Information card for entry 1543991

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Structure parameters

Formula	C44 H28 O4
Calculated formula	C44 H28 O4
SMILES	O1C(=O)c2ccccc2[C@]21C(=C(c1ccccc1)c1ccccc1)C([C@@]12OC(=O)c2ccccc12)=C(c1ccccc1)c1ccccc1.O1C(=O)c2ccccc2[C@@]21C(=C(c1ccccc1)c1ccccc1)C([C@]12OC(=O)c2ccccc12)=C(c1ccccc1)c1ccccc1
Title of publication	Regioselective Intermolecular [2 + 2]-Cycloaddition of α-Iodo-Unsaturated Ketones Promoted by Diisobutylaluminum Hydride.
Authors of publication	Zhu, Hai-Tao; Ke, Sen; Zhou, Ni-Ni; Fan, Ming-Jin; Yang, De-Suo
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	4554 - 4557
a	7.9399 ± 0.0004 Å
b	20.8101 ± 0.0007 Å
c	19.6719 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3250.4 ± 0.2 Å³
Cell temperature	290.92 ± 0.1 K
Ambient diffraction temperature	290.92 ± 0.1 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543991.cif
187949	2016-11-06	cif/ Updating files of 1543991 Original log message: Adding full bibliography for 1543991.cif.	1543991.cif
186073	2016-08-30	cif/ Adding structures of 1543991 via cif-deposit CGI script.	1543991.cif