Crystallography Open Database

Information card for entry 1540745

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Structure parameters

Formula	C15 H20 N O7 P
Calculated formula	C15 H20 N O7 P
SMILES	P(=O)(OC)(OC)c1c(n(=O)c(C)c2oc3ccccc3c12)C.O.O
Title of publication	Ir(III)-Catalyzed Synthesis of Isoquinoline N-Oxides from Aryloxime and α-Diazocarbonyl Compounds.
Authors of publication	Phatake, Ravindra S.; Patel, Pitambar; Ramana, Chepuri V.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	292 - 295
a	7.016 ± 0.004 Å
b	11.027 ± 0.004 Å
c	11.187 ± 0.004 Å
α	107.843 ± 0.004°
β	94.401 ± 0.007°
γ	92.67 ± 0.02°
Cell volume	819.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1540745.cif
175820	2016-02-04	cif/ Updating files of 1540743, 1540744, 1540745 Original log message: Adding full bibliography for 1540743--1540745.cif.	1540745.cif
171836	2016-01-01	cif/ Adding structures of 1540745 via cif-deposit CGI script.	1540745.cif