Crystallography Open Database

Information card for entry 7157715

Preview

Coordinates	7157715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br2 N5 O2
Calculated formula	C16 H15 Br2 N5 O2
SMILES	Brc1c(=O)[nH]c2nc(Nc3ccc(Br)cc3)nc(N)c2c1.O=C(C)C
Title of publication	A captured room temperature stable Wheland intermediate as a key structure for the orthogonal decoration of 4-amino-pyrido[2,3-<i>d</i>]pyrimidin-7(8<i>H</i>)-ones.
Authors of publication	Galve, Iñaki; Ondoño, Raül; de Rocafiguera, Claudi; Puig de la Bellacasa, Raimon; Batllori, Xavier; Puigjaner, Cristina; Font-Bardia, Mercè; Vallcorba, Oriol; Teixidó, Jordi; Borrell, José I
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	48
Pages of publication	9810 - 9815
a	18.4913 ± 0.0006 Å
b	4.7672 ± 0.0001 Å
c	19.316 ± 0.0007 Å
α	90°
β	94.258 ± 0.002°
γ	90°
Cell volume	1698.04 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.155
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
260823 (current)	2021-01-07	cif/ Updating files of 7157715 Original log message: Adding full bibliography for 7157715.cif.	7157715.cif
256704	2020-09-24	cif/ Adding structures of 7157715 via cif-deposit CGI script.	7157715.cif