Crystallography Open Database

Information card for entry 1545561

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Structure parameters

Formula	C9 H9 N O2
Calculated formula	C9 H9 N O2
SMILES	c1ccccc1C(=O)/C(=N/O)C
Title of publication	Nitrosocarbonyl-Henry and Denitration Cascade: Synthesis of α-Ketoamides and α-Keto Oximes.
Authors of publication	Reddy, Mallu Kesava; Mallik, Sumitava; Ramakrishna, Isai; Baidya, Mahiuddin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1694 - 1697
a	9.7456 ± 0.0005 Å
b	14.1679 ± 0.0005 Å
c	6.2215 ± 0.0002 Å
α	90°
β	106.761 ± 0.002°
γ	90°
Cell volume	822.54 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0532
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545561.cif
196182	2017-05-05	cif/ Updating files of 1545561, 1545562 Original log message: Adding full bibliography for 1545561--1545562.cif.	1545561.cif
194204	2017-03-14	cif/ Adding structures of 1545561 via cif-deposit CGI script.	1545561.cif