Crystallography Open Database

Information card for entry 2104192

Preview

Coordinates	2104192.cif
Original IUCr paper	HTML

Structure parameters

Formula	C14 H15 Cl N4 O
Calculated formula	C14 H15 Cl N4 O
SMILES	Clc1nc(nc(N(Cc2ccccc2)CC)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	7.9897 ± 0.0005 Å
b	8.0922 ± 0.0004 Å
c	11.2786 ± 0.0007 Å
α	91.602 ± 0.004°
β	107.22 ± 0.005°
γ	91.776 ± 0.005°
Cell volume	695.66 ± 0.07 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	0.0453
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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