Crystallography Open Database

Information card for entry 2242401

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Structure parameters

Chemical name	(7<i>S</i>,9<i>S</i>)-7-{[(2<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>S</i>)-4-Azaniumyl-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7<i>H</i>-tetracen-5,12-dione nitrate
Formula	C27 H30 N2 O14
Calculated formula	C27 H30 N2 O14
SMILES	O(c1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@@H]5O[C@H]([C@@H](O)[C@@H]([NH3+])C5)C)c4c(O)c3C(=O)c12)C(=O)CO)C.O=N(=O)[O-]
Title of publication	Crystal structure and conformational analysis of doxorubicin nitrate
Authors of publication	Mathivathanan, Logesh; Yang, Guang; Leng, Fenfei; Raptis, Raphael G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	3
Pages of publication	400 - 405
a	8.3169 ± 0.0012 Å
b	34.28 ± 0.005 Å
c	10.101 ± 0.0014 Å
α	90°
β	114.293 ± 0.004°
γ	90°
Cell volume	2624.8 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.31 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
206717 (current)	2018-03-01	cif/ hkl/ Adding structures of 2242401 via cif-deposit CGI script.	2242401.cif 2242401.hkl