Crystallography Open Database

Information card for entry 7054203

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Structure parameters

Formula	C21 H20 N6 O
Calculated formula	C21 H20 N6 O
SMILES	c1nccn1c1cccc2CN3c4c(CN(c12)C3)cccc4n1cncc1.O
Title of publication	Facile access to imidazole and imidazolium substituted dibenzo-diazocines
Authors of publication	Sathyanarayana, Arruri; Prabusankar, Ganesan
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	8
Pages of publication	3613
a	12.8104 ± 0.0004 Å
b	9.7998 ± 0.0002 Å
c	15.3326 ± 0.0004 Å
α	90°
β	113.436 ± 0.003°
γ	90°
Cell volume	1766.05 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.044808
Residual factor for significantly intense reflections	0.040048
Weighted residual factors for all reflections included in the refinement	0.107918
Goodness-of-fit parameter for all reflections included in the refinement	1.0528
Diffraction radiation wavelength	1.54184 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7054203.cif
180096	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/42.	7054203.cif
121740	2014-08-08	cif/ Updating files of 7054203, 7054204, 7054205, 7054206, 7054207, 7054208 Original log message: Adding full bibliography for 7054203--7054208.cif.	7054203.cif
114008	2014-05-20	cif/ Adding structures of 7054203, 7054204, 7054205, 7054206, 7054207, 7054208 via cif-deposit CGI script.	7054203.cif