Crystallography Open Database

Information card for entry 2020997

2020996 << 2020997 >> 2020998

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Structure parameters

Chemical name	8-(4-Methylphenyl)-2'-deoxyadenosine hemihydrate
Formula	C17 H20 N5 O3.5
Calculated formula	C17 H20 N5 O3.5
SMILES	OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2c2ccc(cc2)C)C[C@@H]1O.O
Title of publication	Crystal structure of 8-(4-methylphenyl)-2'-deoxyadenosine hemihydrate
Authors of publication	Ardhapure, Ajaykumar V.; Sanghvi, Yogesh S.; Borozdina, Yulia; Kapdi, Anant Ramakant; Schulzke, Carola
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	1 - 5
a	7.3991 ± 0.0015 Å
b	10.637 ± 0.002 Å
c	11.931 ± 0.002 Å
α	93.65 ± 0.03°
β	107.37 ± 0.03°
γ	108.11 ± 0.03°
Cell volume	839 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0673
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
218075 (current)	2019-09-07	cif/2: Fixing some Z values and formulae	2020997.cif 2020997.hkl
206146	2018-02-04	cif/ Updating files of 2020997 Original log message: Adding full bibliography for 2020997.cif.	2020997.cif 2020997.hkl
205714	2018-01-26	cif/ hkl/ Adding structures of 2020997 via cif-deposit CGI script.	2020997.cif 2020997.hkl