Crystallography Open Database

Information card for entry 4025225

Preview

Coordinates	4025225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O
Calculated formula	C12 H14 N2 O
SMILES	c12ccccc1N1CCCC1(C)NC2=O
Title of publication	Gold- and Platinum-Catalyzed Formal Markownikoff's Double Hydroamination of Alkynes: A Rapid Access to Tetrahydroquinazolinones and Angularly-Fused Analogues Thereof
Authors of publication	Nitin T. Patil; Rahul D. Kavthe; Vivek S. Raut; Valmik S. Shinde; Balasubramanian Sridhar
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1277 - 1280
a	7.0615 ± 0.0006 Å
b	10.5166 ± 0.0009 Å
c	15.2154 ± 0.0014 Å
α	87.908 ± 0.002°
β	78.661 ± 0.002°
γ	72.122 ± 0.001°
Cell volume	1054.04 ± 0.16 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178431 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/52.	4025225.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025225.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025225.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025225.cif
10998	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025225 via cif-deposit CGI script.	4025225.cif