Crystallography Open Database

Information card for entry 1507052

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Structure parameters

Formula	C27 H25 N O7
Calculated formula	C27 H25 N O7
SMILES	O1[C@](c2ccccc2)([C@H](O[C@@H]1c1c(OC)cc(OC)cc1OC)c1ccc(cc1)C#N)C(=O)OC.O1[C@@](c2ccccc2)([C@@H](O[C@H]1c1c(OC)cc(OC)cc1OC)c1ccc(cc1)C#N)C(=O)OC
Title of publication	Highly chemoselective 2,4,5-triaryl-1,3-dioxolane formation from intermolecular 1,3-dipolar addition of carbonyl ylide with aryl aldehydes.
Authors of publication	Lu, Chong-Dao; Chen, Zhi-Yong; Liu, Hui; Hu, Wen-Hao; Mi, Ai-Qiao
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	18
Pages of publication	3071 - 3074
a	14.663 ± 0.003 Å
b	10.387 ± 0.001 Å
c	16.994 ± 0.003 Å
α	90°
β	110.84 ± 0.01°
γ	90°
Cell volume	2418.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0802
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	0.829
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507052.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507052.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507052.cif
51641	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507052 via cif-deposit CGI script.	1507052.cif