Crystallography Open Database

Information card for entry 4026987

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Structure parameters

Formula	C25 H28 O2 Si
Calculated formula	C25 H28 O2 Si
SMILES	[Si](Oc1c2c(cccc2)cc(c1/C=C\C=O)c1ccccc1)(C)(C)C(C)(C)C
Title of publication	Gold-Catalyzed Furan/Yne Cyclizations for the Regiodefined Assembly of Multisubstituted Protected 1-Naphthols
Authors of publication	Chengyu Wang; Yifeng Chen; Xin Xie; Jun Liu; Yuanhong Liu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1915 - 1921
a	15.6955 ± 0.0015 Å
b	11.4214 ± 0.001 Å
c	24.763 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4439.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026987.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026987.cif
81052	2013-04-13	cif/ Adding structures of 4026987 via cif-deposit CGI script.	4026987.cif