Crystallography Open Database

Information card for entry 1555726

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Structure parameters

Formula	C16 H19 N O4
Calculated formula	C16 H19 N O4
SMILES	c1ccc2c(c1)/C(O/C2=C\COC)=N/OC(=O)C(C)(C)C
Title of publication	Phosphine-Triggered Selectivity Switch in Silver-Catalyzed o-Alkynylbenzohydroxamic Acid Cycloisomerizations.
Authors of publication	Bantreil, Xavier; Bourderioux, Aurélie; Mateo, Pierre; Hagerman, Caroline E.; Selkti, Mohamed; Brachet, Etienne; Belmont, Philippe
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	4814 - 4817
a	12.7082 ± 0.0012 Å
b	10.0795 ± 0.0009 Å
c	24.4296 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3129.2 ± 0.5 Å³
Cell temperature	292.2 ± 0.6 K
Ambient diffraction temperature	292.2 ± 0.6 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	0.0947
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.1879
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555726.cif
288248	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	1555726.cif
239057	2019-11-24	cif/ Adding structures of 1555726 via cif-deposit CGI script.	1555726.cif