Crystallography Open Database

Information card for entry 4111330

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Structure parameters

Formula	C29 H38 O2
Calculated formula	C29 H38 O2
SMILES	CC(=O)C[C@H](C)O[C@@H](c1ccccc1)[C@H]1CC[C@@]2(C)[C@H](C1(C)C)CCc1c2cccc1
Title of publication	Lewis Acid-Promoted Intermolecular Acetal-Initiated Cationic Polyene Cyclizations
Authors of publication	Yu-Jun Zhao; Shu-Sin Chng; Teck-Peng Loh
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	492 - 493
a	7.7608 ± 0.0003 Å
b	13.4612 ± 0.0004 Å
c	23.7464 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2480.78 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4111330.cif
178884	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/13.	4111330.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111330.cif
60855	2012-06-18	cif/ Adding structures of 4111330 via cif-deposit CGI script.	4111330.cif