Crystallography Open Database

Information card for entry 7219055

7219054 << 7219055 >> 7219056

Preview

Structure parameters

Formula	C18 H12 Cl N O5
Calculated formula	C18 H12 Cl N O5
SMILES	Clc1c(cccc1)[C@@H]1c2c(OC[C@H]1N(=O)=O)c1c(oc2=O)cccc1.Clc1c(cccc1)[C@H]1c2c(OC[C@@H]1N(=O)=O)c1c(oc2=O)cccc1
Title of publication	A remarkable solvent effect on the reaction of 4-hydroxycoumarin with (E)-3-aryl-2-nitroprop-2-enol: Facile synthesis of highly substituted furo/pyrano[3,2-c]chromenes
Authors of publication	Samanta, Sampak; Singh, Shivendra; Srivastava, Anvita; Shaikh, Mobin M.
Journal of publication	RSC Adv.
Year of publication	2014
a	14.7809 ± 0.0009 Å
b	8.0602 ± 0.0003 Å
c	14.9746 ± 0.0008 Å
α	90°
β	116.158 ± 0.007°
γ	90°
Cell volume	1601.31 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0664
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219055.cif
180521	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90.	7219055.cif
128524	2014-12-11	cif/ Adding structures of 7219055 via cif-deposit CGI script.	7219055.cif