Crystallography Open Database

Information card for entry 7224752

Preview

Coordinates	7224752.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-amino-6,6,8,8-tetrahydro-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4H-chromene-3-carbonitrile
Formula	C18 H17 N3 O4
Calculated formula	C18 H17 N3 O4
SMILES	C1(=O)CC(CC2=C1C(C(=C(O2)N)C#N)c1cccc(c1)N(=O)=O)(C)C
Title of publication	One-pot synthesis of various 2-amino-4H-chromene derivatives using a highly active supported ionic liquid catalyst
Authors of publication	Sharma, Pankaj; Gupta, Monika; Kant, Rajni; Gupta, Vivek K.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	38
Pages of publication	32052
a	12.0002 ± 0.0005 Å
b	12.0002 ± 0.0005 Å
c	24.7801 ± 0.0014 Å
α	93.67 ± 0.003°
β	93.67 ± 0.003°
γ	103.706 ± 0.004°
Cell volume	3448.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2065
Residual factor for significantly intense reflections	0.1682
Weighted residual factors for significantly intense reflections	0.4376
Weighted residual factors for all reflections included in the refinement	0.4619
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7224752.cif
180646	2016-03-31	cif/ Adding structures of 7224752 via cif-deposit CGI script.	7224752.cif