Crystallography Open Database

Information card for entry 7119129

7119128 << 7119129 >> 7119130

Preview

Coordinates	7119129.cif
External links	PubChem

Structure parameters

Chemical name	N-benzyl-4-methyl-N-(1-oxo-4-(p-tolyl)-1H-isochromen-3-yl)benzenesulfonamide
Formula	C30 H25 N O4 S
Calculated formula	C30 H25 N O4 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)N(Cc1ccccc1)c1c(c2c(c(=O)o1)cccc2)c1ccc(cc1)C
Title of publication	Regioselective synthesis of 3,4-disubstituted isocoumarins through the Pd-catalyzed annulation of 2-iodoaromatic acids with ynamides
Authors of publication	Hongxu Liu; Yanyan Yang; Jie Wu; Xiao-Na Wang; Junbiao Chang
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6801
a	12.2963 ± 0.0004 Å
b	13.8393 ± 0.0004 Å
c	16.8203 ± 0.0004 Å
α	71.704 ± 0.001°
β	82.18 ± 0.001°
γ	66.12 ± 0.001°
Cell volume	2484.87 ± 0.13 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119129.cif
192220	2017-02-17	cif/7 Fixing Z values and formulae	7119129.cif
185773	2016-08-12	cif/ Adding structures of 7119128, 7119129 via cif-deposit CGI script.	7119129.cif