Crystallography Open Database

Information card for entry 4038402

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Structure parameters

Formula	C17 H18 N4 O4 S
Calculated formula	C17 H18 N4 O4 S
SMILES	S(=O)(=O)(N(C(=O)C(n1nc2ccccc2n1)c1ccc(OC)cc1)C)C
Title of publication	Aminooxygenation of Ynamides with N-Hydroxybenzotriazoles: Synthesis of α-Benzotriazolyl Carbonyl Compounds.
Authors of publication	Im, Jangbin; Shin, Sang Ik; Shin, Seunghoon
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	6.3496 ± 0.0001 Å
b	9.8492 ± 0.0002 Å
c	29.5775 ± 0.0007 Å
α	90°
β	92.445 ± 0.001°
γ	90°
Cell volume	1848.05 ± 0.06 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038402.cif
252260	2020-05-22	cif/ Adding structures of 4038402 via cif-deposit CGI script.	4038402.cif