Crystallography Open Database

Information card for entry 4121181

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Structure parameters

Formula	C25 H24
Calculated formula	C25 H24
SMILES	[C@@H]1(C[C@H](CC=C1)c1ccccc1)C(c1ccccc1)c1ccccc1.[C@H]1(C[C@@H](CC=C1)c1ccccc1)C(c1ccccc1)c1ccccc1
Title of publication	Raising the pKa Limit of "Soft" Nucleophiles in Palladium-Catalyzed Allylic Substitutions: Application of Diarylmethane Pronucleophiles
Authors of publication	Sheng-Chun Sha; Jiadi Zhang; Patrick J. Carroll; Patrick J. Walsh
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17602 - 17609
a	18.8031 ± 0.0014 Å
b	5.8211 ± 0.0005 Å
c	17.3207 ± 0.0013 Å
α	90°
β	103.022 ± 0.004°
γ	90°
Cell volume	1847.1 ± 0.3 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121181.cif
179013	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121181.cif
107358	2014-03-18	cif/ Adding structures of 4121181 via cif-deposit CGI script.	4121181.cif