Crystallography Open Database

Information card for entry 1554866

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Structure parameters

Formula	C24 H24 O6
Calculated formula	C24 H24 O6
SMILES	O(C(=O)C1([C@@H]([C@@H](C(=O)c2ccccc2O)[C@@H](C=C)C1)c1ccccc1)C(=O)OC)C.O(C(=O)C1([C@H]([C@H](C(=O)c2ccccc2O)[C@H](C=C)C1)c1ccccc1)C(=O)OC)C
Title of publication	Palladium-catalyzed diastereo- and enantioselective formal [3 + 2] cycloaddition of vinyl cyclopropanes with cyclic 1-azadienes
Authors of publication	Zhou, Qing; Chen, Bo; Huang, Xiao-Bing; Zeng, Ya-Li; Chu, Wen-Dao; He, Long; Liu, Quan-Zhong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	11
Pages of publication	1891
a	10.3133 ± 0.0004 Å
b	11.2328 ± 0.0004 Å
c	19.0954 ± 0.0008 Å
α	90°
β	99.604 ± 0.002°
γ	90°
Cell volume	2181.14 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.054
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554866.cif
238162	2019-11-24	cif/ Adding structures of 1554865, 1554866 via cif-deposit CGI script.	1554866.cif