Crystallography Open Database

Information card for entry 2104195

Preview

Coordinates	2104195.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H11 Cl N4 O
Calculated formula	C12 H11 Cl N4 O
SMILES	Clc1nc(nc(N(c2ccccc2)C)c1C=O)N
Title of publication	<i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions
Authors of publication	Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	5
Pages of publication	596 - 609
a	6.9938 ± 0.0006 Å
b	7.9544 ± 0.001 Å
c	10.7507 ± 0.0014 Å
α	81.191 ± 0.011°
β	82.469 ± 0.012°
γ	87.333 ± 0.01°
Cell volume	585.71 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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