Crystallography Open Database

Information card for entry 7155277

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Structure parameters

Formula	C14 H10 N2 O5
Calculated formula	C14 H10 N2 O5
SMILES	O=N(=O)c1ccc(cc1)C(=O)Cc1ccc(N(=O)=O)cc1
Title of publication	Regioselective transition metal- and halogen-free direct dithiolation at C(sp(3))-H of nitrotoluenes with diaryl disulfides.
Authors of publication	Kumar, Shailesh; Kadu, Rahul; Kumar, Sangit
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	39
Pages of publication	9210 - 9214
a	13.122 ± 0.006 Å
b	12.993 ± 0.006 Å
c	7.922 ± 0.004 Å
α	90°
β	103.66 ± 0.012°
γ	90°
Cell volume	1312.5 ± 1.1 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140.02 K
Number of distinct elements	4
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	0.1293
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155277.cif
188280	2016-11-08	cif/ Updating files of 7155275, 7155276, 7155277 Original log message: Adding full bibliography for 7155275--7155277.cif.	7155277.cif
187184	2016-10-08	cif/ Updating files of 7155275, 7155276, 7155277 Original log message: Adding full bibliography for 7155275--7155277.cif.	7155277.cif
186276	2016-09-08	cif/ Adding structures of 7155275, 7155276, 7155277 via cif-deposit CGI script.	7155277.cif