Crystallography Open Database

Information card for entry 1504184

Preview

Coordinates	1504184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N3 O2
Calculated formula	C15 H11 N3 O2
SMILES	O(c1ncc2n3c1cnc3CC(=O)c1ccccc21)C
Title of publication	Synthesis of substituted imidazo[1,5-a]pyrazines via mono-, di-, and directed remote metalation strategies.
Authors of publication	Board, Johnathan; Wang, Jian-Xin; Crew, Andrew P.; Jin, Meizhong; Foreman, Kenneth; Mulvihill, Mark J.; Snieckus, Victor
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	22
Pages of publication	5118 - 5121
a	19.1116 ± 0.0004 Å
b	4.165 ± 0.0001 Å
c	16.2443 ± 0.0005 Å
α	90°
β	111.391 ± 0.002°
γ	90°
Cell volume	1203.97 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.0414
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504184.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504184.cif
39475	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504184 via cif-deposit CGI script.	1504184.cif