Crystallography Open Database

Information card for entry 7218781

Preview

Coordinates	7218781.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(7-benzyl-4-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methyl-2-nitrobenzenesulfonamide
Formula	C26 H21 N5 O4 S
Calculated formula	C26 H21 N5 O4 S
SMILES	O=S(=O)(N(c1cc2c(ncnc2c2ccccc2)n1Cc1ccccc1)C)c1c(cccc1)N(=O)=O
Title of publication	Direct C‒H amination and C‒H chloroamination of 7-deazapurines
Authors of publication	Sabat, Nazarii; Klečka, Martin; Slavětínská, Lenka; Klepetářová, Blanka; Hocek, Michal
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	107
Pages of publication	62140
a	12.8359 ± 0.0002 Å
b	14.6425 ± 0.0002 Å
c	16.3039 ± 0.0003 Å
α	81.5862 ± 0.0013°
β	70.0238 ± 0.0015°
γ	67.3666 ± 0.0015°
Cell volume	2657.76 ± 0.08 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.0463
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for all reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0398
Weighted residual factors for all reflections included in the refinement	0.0395
Goodness-of-fit parameter for all reflections included in the refinement	0.9677
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218781.cif
127510	2014-11-19	cif/ Adding structures of 7218778, 7218779, 7218780, 7218781 via cif-deposit CGI script.	7218781.cif