Crystallography Open Database

Information card for entry 4029457

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Structure parameters

Formula	C18 H18 F N5 O3
Calculated formula	C18 H18 F N5 O3
SMILES	Fc1ccc(NC(=O)N2N=c3n(cc(N(=O)=O)cc3)C2C2CCCC2)cc1
Title of publication	Synthesis of diverse nitrogen-enriched heterocyclic scaffolds using a suite of tunable one-pot multicomponent reactions.
Authors of publication	Martinez-Ariza, Guillermo; Ayaz, Muhammad; Medda, Federico; Hulme, Christopher
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	5153 - 5162
a	21.4045 ± 0.0017 Å
b	9.0833 ± 0.0008 Å
c	17.5993 ± 0.0013 Å
α	90°
β	94.482 ± 0.002°
γ	90°
Cell volume	3411.3 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4029457.cif
178473	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 4/02/94.	4029457.cif
119216	2014-07-05	cif/ Updating files of 4029456, 4029457, 4029458 Original log message: Adding full bibliography for 4029456--4029458.cif.	4029457.cif
113991	2014-05-20	cif/ Adding structures of 4029457 via cif-deposit CGI script.	4029457.cif