Crystallography Open Database

Information card for entry 4036998

Preview

Coordinates	4036998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 I N2 O
Calculated formula	C17 H11 I N2 O
SMILES	Ic1nn2c3c1cccc3C=C(C2c1ccccc1)C=O
Title of publication	Asymmetric Synthesis of Fused Polycyclic Indazoles through Aminocatalyzed Aza-Michael Addition/Intramolecular Cyclization.
Authors of publication	Giardinetti, Maxime; Marrot, Jérôme; Moreau, Xavier; Coeffard, Vincent; Greck, Christine
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	15
Pages of publication	6855 - 6861
a	21.1977 ± 0.0011 Å
b	8.1725 ± 0.0004 Å
c	18.3385 ± 0.0008 Å
α	90°
β	116.146 ± 0.002°
γ	90°
Cell volume	2851.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.203
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
235538 (current)	2019-11-23	cif/ Adding structures of 4036998 via cif-deposit CGI script.	4036998.cif