Crystallography Open Database

Information card for entry 1551797

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Structure parameters

Formula	C20 H23 N7 O6
Calculated formula	C20 H23 N7 O6
SMILES	O1C[C@H]2N3N(C(=O)N(C3=O)CCN3C(=O)N4[C@@H](C=C[C@@H](N4C3=O)C)C1=O)[C@H](C=C2)C.N#CC.O1C[C@@H]2N3N(C(=O)N(C3=O)CCN3C(=O)N4[C@H](C=C[C@H](N4C3=O)C)C1=O)[C@@H](C=C2)C.N#CC
Title of publication	Synthesis and Crystal Structure of 10,20-Dimethyl-15-oxa-1,3,6,8,9,21-hexaazapentacyclo[15.3.1.16,9.13,21.08,13]tricosa-11,18-diene-2,7,14,22,23-pentaone
Authors of publication	BANERT, Klaus; SCHUMANN, Patrick; RÜFFER, Tobias; LANG, Heinrich
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	9
a	10.105 ± 0.002 Å
b	20.061 ± 0.003 Å
c	11.213 ± 0.003 Å
α	90°
β	107.83 ± 0.02°
γ	90°
Cell volume	2163.9 ± 0.8 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551797.cif
216409	2019-06-20	cif/ Adding structures of 1551797 via cif-deposit CGI script.	1551797.cif