Crystallography Open Database

Information card for entry 4024784

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Structure parameters

Formula	C41 H44 N10 O8
Calculated formula	C41 H44 N10 O8
SMILES	c1nc(c2c(n1)n(c(c1c3ccccc3ccc1)n2)[C@H]1C[C@@H]([C@@H](CO)O1)O)N.O.CO
Title of publication	Pd(0)/Cu(I)-Mediated Direct Arylation of 2'-Deoxyadenosines: Mechanistic Role of Cu(I) and Reactivity Comparisons with Related Purine Nucleosides
Authors of publication	Thomas E. Storr; Christoph G. Baumann; Robert J. Thatcher; Sara De Ornellas; Adrian C. Whitwood; Ian J. S. Fairlamb
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	5810 - 5821
a	7.8036 ± 0.0003 Å
b	10.1562 ± 0.0003 Å
c	12.3581 ± 0.0003 Å
α	93.768 ± 0.002°
β	94.058 ± 0.003°
γ	101.822 ± 0.003°
Cell volume	953.03 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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