Crystallography Open Database

Information card for entry 7220194

7220193 << 7220194 >> 7220195

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Structure parameters

Formula	C10 H8 N2 O3
Calculated formula	C10 H8 N2 O3
SMILES	C(C(=O)Nc1ccc(C#N)cc1)OC=O
Title of publication	Vilsmeier–Haack reagent-promoted formyloxylation of α-chloro-N-arylacetamides by formamide
Authors of publication	Wong, Fung Fuh; Huang, Jiann-Jyh; Lu, Shi-Han; Chung, Yu Hsuan
Journal of publication	RSC Adv.
Year of publication	2015
a	9.6734 ± 0.0008 Å
b	7.8964 ± 0.0006 Å
c	25.315 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1933.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220194.cif
135756	2015-05-08	cif/ Adding structures of 7220194 via cif-deposit CGI script.	7220194.cif