Crystallography Open Database

Information card for entry 4111380

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Structure parameters

Formula	C34 H52 O
Calculated formula	C34 H52 O
SMILES	O(C)c1ccc(cc1)[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C)C
Title of publication	Stille Cross-Couplings of Unactivated Secondary Alkyl Halides Using Monoorganotin Reagents
Authors of publication	David A. Powell; Toshihide Maki; Gregory C. Fu
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	510 - 511
a	16.2746 ± 0.0011 Å
b	9.462 ± 0.0007 Å
c	18.9247 ± 0.0014 Å
α	90°
β	95.45 ± 0.002°
γ	90°
Cell volume	2901 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4111380.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.	4111380.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111380.cif
62978	2012-07-13	cif/ Adding structures of 4111380 via cif-deposit CGI script.	4111380.cif