Crystallography Open Database

Information card for entry 1504334

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Structure parameters

Formula	C17 H26 N4 O3
Calculated formula	C17 H26 N4 O3
SMILES	CC(C)(C)NC(=O)C1(C)CC(C)(C)Nc2ccc(cc2N1)N(=O)=O
Title of publication	Novel Multicomponent One-Pot Synthesis of Tetrahydro-1H-1,5-benzodiazepine-2-carboxamide Derivatives
Authors of publication	Shaabani, Ahmad; Maleki, Ali; Mofakham, Hamid
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2008
Journal volume	10
Journal issue	4
Pages of publication	595
a	10.2548 ± 0.0005 Å
b	17.3996 ± 0.0013 Å
c	21.2408 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3790 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1676
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504334.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504334.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504334.cif
41296	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504334 via cif-deposit CGI script.	1504334.cif