Crystallography Open Database

Information card for entry 4131748

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Structure parameters

Formula	C36 H54 O
Calculated formula	C36 H54 O
SMILES	O(c1ccc(cc1)/C=C/[C@@H]1CC2=CC[C@H]3[C@H]4[C@@]([C@H](CC4)[C@H](C)CCCC(C)C)(CC[C@@H]3[C@]2(CC1)C)C)C
Title of publication	Irradiation-Induced Heck Reaction of Unactivated Alkyl Halides at Room Temperature.
Authors of publication	Wang, Guang-Zu; Shang, Rui; Cheng, Wan-Min; Fu, Yao
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	50
Pages of publication	18307 - 18312
a	7.7335 ± 0.0001 Å
b	14.1534 ± 0.0002 Å
c	14.5834 ± 0.0002 Å
α	77.005 ± 0.001°
β	87.584 ± 0.001°
γ	89.69 ± 0.001°
Cell volume	1553.95 ± 0.04 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131748.cif
241916	2019-11-25	cif/ Adding structures of 4131748 via cif-deposit CGI script.	4131748.cif