Crystallography Open Database

Information card for entry 7240275

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Structure parameters

Formula	C15 H22 N4 O5
Calculated formula	C15 H22 N4 O5
SMILES	OC(=O)c1cc(OC)c(O)c(OC)c1.N12CN3CN(CN(C1)C3)C2
Title of publication	Biological activities tuning of antibacterial urotorpine via co-crystallization: Synthesis, biological activity evaluation and computational insight
Authors of publication	Tabbasum, Nida; Varras, Panayiotis C.; Arshad, Fizza; Choudhary, Muhammad Iqbal; Yousuf, Sammer
Journal of publication	CrystEngComm
Year of publication	2020
a	7.054 ± 0.0002 Å
b	21.5123 ± 0.0005 Å
c	10.5167 ± 0.0002 Å
α	90°
β	96.191 ± 0.001°
γ	90°
Cell volume	1586.58 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240275.cif
250476	2020-04-08	cif/ Adding structures of 7240275, 7240276, 7240277 via cif-deposit CGI script.	7240275.cif