Crystallography Open Database

Information card for entry 4025965

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Structure parameters

Formula	C21 H13 I N2
Calculated formula	C21 H13 I N2
SMILES	Ic1c(n2c(nc3c2cccc3)c2c1cccc2)c1ccccc1
Title of publication	CuI/I2-Promoted Electrophilic Tandem Cyclization of 2-Ethynylbenzaldehydes with ortho-Benzenediamines: Synthesis of Iodoisoquinoline-Fused Benzimidazoles
Authors of publication	Huang-Che Ouyang; Ri-Yuan Tang; Ping Zhong; Xing-Guo Zhang; Jin-Heng Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	223 - 228
a	9.0443 ± 0.0008 Å
b	16.3435 ± 0.0015 Å
c	11.2531 ± 0.001 Å
α	90°
β	102.295 ± 0.002°
γ	90°
Cell volume	1625.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0391
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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