Crystallography Open Database

Information card for entry 4106656

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Structure parameters

Formula	C22 H28 N2 O
Calculated formula	C22 H28 N2 O
SMILES	n1c2ccccc2[nH]c1Cc1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C
Title of publication	Proton-Coupled Electron Transfer from Tyrosine: A Strong Rate Dependence on Intramolecular Proton Transfer Distance
Authors of publication	Ming-Tian Zhang; Tania Irebo; Olof Johansson; Leif Hammarström
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13224 - 13227
a	18.589 ± 0.011 Å
b	11.132 ± 0.007 Å
c	9.737 ± 0.006 Å
α	90°
β	104.105 ± 0.008°
γ	90°
Cell volume	1954 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.2086
Residual factor for significantly intense reflections	0.1015
Weighted residual factors for significantly intense reflections	0.2771
Weighted residual factors for all reflections included in the refinement	0.3199
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106656.cif
178812	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106656.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106656.cif
53461	2012-04-20	cif/ Adding structures of 4106656 via cif-deposit CGI script.	4106656.cif