Crystallography Open Database

Information card for entry 4027520

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Structure parameters

Formula	C25 H34 N6 O6
Calculated formula	C25 H34 N6 O6
SMILES	O(CC(C)C)c1ccccc1C(=O)NNC(=O)NCNC(=O)NNC(=O)c1ccccc1OCC(C)C
Title of publication	Amidourea-Based Hydrogen-Bonded Heteroduplexes: Structure and Assembling Selectivity
Authors of publication	Wei-Jun Chu; Jianming Chen; Chuan-Feng Chen; Yong Yang; Zhigang Shuai
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7815 - 7822
a	8.2833 ± 0.0017 Å
b	11.337 ± 0.002 Å
c	14.145 ± 0.003 Å
α	88.66 ± 0.03°
β	84.99 ± 0.03°
γ	80.94 ± 0.03°
Cell volume	1306.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.24
Residual factor for significantly intense reflections	0.1392
Weighted residual factors for significantly intense reflections	0.2236
Weighted residual factors for all reflections included in the refinement	0.274
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027520.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027520.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027520.cif
81602	2013-04-15	cif/ Adding structures of 4027520 via cif-deposit CGI script.	4027520.cif