Crystallography Open Database

Information card for entry 4115566

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Structure parameters

Formula	C26 H26 O3
Calculated formula	C26 H26 O3
SMILES	O=C1C(=C([C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C.O=C1C(=C([C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C
Title of publication	Regiochemistry in the Pauson-Khand Reaction: Has a Trans Effect Been Overlooked?
Authors of publication	Frédéric Robert; Anne Milet; Yves Gimbert; Denés Konya; Andrew E. Greene
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	5396 - 5400
a	5.827 ± 0.005 Å
b	9.154 ± 0.006 Å
c	19.59 ± 0.01 Å
α	90.76 ± 0.03°
β	92.54 ± 0.03°
γ	81.82 ± 0.03°
Cell volume	1033.3 ± 1.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for all reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections	1.987
Goodness-of-fit parameter for all reflections included in the refinement	1.987
Diffraction radiation wavelength	0.7107 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.	4115566.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115566.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115566.cif
69158	2012-12-03	cif/ Adding structures of 4115566 via cif-deposit CGI script.	4115566.cif