Crystallography Open Database

Information card for entry 4025196

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Structure parameters

Formula	C24 H23 Br2 N13 O2
Calculated formula	C24 H23 Br2 N13 O2
SMILES	Brc1c2ncnc1N(c1ncnc(N(c3ncnc(N(c4ncnc(N2C)c4)C)c3Br)C)c1)C.O=C1NC(=O)CC1
Title of publication	Synthesis and Highly Selective Bromination of Azacalix[4]pyrimidine Macrocycles
Authors of publication	Li-Xia Wang; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	741 - 747
a	9.774 ± 0.002 Å
b	11.296 ± 0.002 Å
c	12.97 ± 0.003 Å
α	84.32 ± 0.03°
β	74.96 ± 0.03°
γ	72.97 ± 0.03°
Cell volume	1321.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0419
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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