Crystallography Open Database

Information card for entry 1540743

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Structure parameters

Formula	C15 H20 N O5 P
Calculated formula	C15 H20 N O5 P
SMILES	P(=O)(OC)(OC)C(C(=O)C1CC1)c1c(cccc1)C(=NO)C
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	9.3895 ± 0.0005 Å
b	11.8119 ± 0.0006 Å
c	16.7592 ± 0.0008 Å
α	90°
β	119.122 ± 0.003°
γ	90°
Cell volume	1623.76 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0829
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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.	1540743.cif
175820	2016-02-04	cif/ Updating files of 1540743, 1540744, 1540745 Original log message: Adding full bibliography for 1540743--1540745.cif.	1540743.cif
171834	2016-01-01	cif/ Adding structures of 1540743 via cif-deposit CGI script.	1540743.cif