Crystallography Open Database

Information card for entry 4513732

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Structure parameters

Formula	C45 H85 N3 O15
Calculated formula	C45 H85 N3 O15
SMILES	O1[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H]([C@H](O)[C@](OC)(C3)C)C)[C@H](C(=O)O[C@@H]([C@@](O)([C@@H]3O[C@@H](N[C@H]([C@@H]3C)[C@@H](C[C@]2(O)C)C)COCCOC)C)CC)C)[C@H](O)[C@@H](N(C)C)C[C@H]1C.C(=O)N(C)C
Title of publication	Structural Correspondence of the Oriented Attachment Growth Mechanism of Crystals of the Pharmaceutical Dirithromycin.
Authors of publication	Liang, Zuozhong; Wang, Yuan; Wang, Wei; Han, Xianglong; Chen, Jian-Feng; Xue, Chunyu; Zhao, Hong
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2015
Journal volume	31
Journal issue	51
Pages of publication	13802 - 13812
a	14.3719 ± 0.0008 Å
b	11.6958 ± 0.0005 Å
c	14.695 ± 0.003 Å
α	90°
β	94.89 ± 0.008°
γ	90°
Cell volume	2461.1 ± 0.5 Å³
Cell temperature	100.3 K
Ambient diffraction temperature	100.3 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	0.06
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513732.cif
173601	2016-01-06	cif/ Updating files of 4513732 Original log message: Adding full bibliography for 4513732.cif.	4513732.cif
171537	2015-12-16	cif/ Adding structures of 4513732 via cif-deposit CGI script.	4513732.cif