Crystallography Open Database

Information card for entry 4516096

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Structure parameters

Formula	C36 H27 I N2 O
Calculated formula	C36 H27 I N2 O
SMILES	Ic1c(c2c(n(c3c2cccc3)C)c(c2c3c(n(c2)C)cccc3)c1c1ccccc1)c1ccc(cc1)C.OC
Title of publication	Iodo-Cycloisomerization of Aryl(indol-3-yl)methane-Tethered Propargyl Alcohols to 3-Iodocarbazoles via Selective 1,2-Alkyl Migration.
Authors of publication	Yaragorla, Srinivasarao; Bag, Debojyoti; Dada, Ravikrishna; Jose, K. V. Jovan
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	11
Pages of publication	15024 - 15034
a	15.8788 ± 0.0008 Å
b	9.357 ± 0.0004 Å
c	21.2905 ± 0.0009 Å
α	90°
β	92.12 ± 0.004°
γ	90°
Cell volume	3161.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1362
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.2304
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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