Crystallography Open Database

Information card for entry 4034729

Preview

Structure parameters

Formula	C28 H30 O6
Calculated formula	C28 H30 O6
SMILES	O1[C@@H](C2=C3[C@H]([C@H](O[C@H]2CC1)c1ccc(cc1)C(=O)OC)CCCC3)c1ccc(C(=O)OC)cc1.O1[C@H](C2=C3[C@@H]([C@@H](O[C@@H]2CC1)c1ccc(cc1)C(=O)OC)CCCC3)c1ccc(C(=O)OC)cc1
Title of publication	Regio- and Diastereoselective Synthesis of Dihydropyrans and Pyranopyrans via Oxonium-Ene Reaction of β-Allenols and Aldehydes.
Authors of publication	Devi, Ngangbam Renubala; Sultana, Sabera; Borah, Madhurjya; Saikia, Anil K.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	14987 - 14998
a	12.2759 ± 0.0007 Å
b	11.3397 ± 0.0006 Å
c	17.9816 ± 0.001 Å
α	90°
β	103.251 ± 0.003°
γ	90°
Cell volume	2436.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0703
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034729.cif
226252	2019-11-11	cif/ Adding structures of 4034729 via cif-deposit CGI script.	4034729.cif