Crystallography Open Database

Information card for entry 4507430

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Structure parameters

Formula	C37 H31 F N2 O
Calculated formula	C37 H31 F N2 O
SMILES	Fc1ccc(n2c(c(c3C(=O)CC(Cc23)(C)C)c2c([nH]c3c2cccc3)c2ccccc2)c2ccc(cc2)C)cc1
Title of publication	Three-Component Domino Reactions for Regioselective Formation of Bis-indole Derivatives.
Authors of publication	Fu, Li-Ping; Shi, Qing-Qing; Shi, Yu; Jiang, Bo; Tu, Shu-Jiang
Journal of publication	ACS combinatorial science
Year of publication	2013
Journal volume	15
Journal issue	2
Pages of publication	135 - 140
a	13.3429 ± 0.0014 Å
b	22.031 ± 0.002 Å
c	10.8285 ± 0.001 Å
α	90°
β	112.944 ± 0.001°
γ	90°
Cell volume	2931.3 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1555
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507430.cif
179610	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507430.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507430.cif
73972	2013-02-21	cif/ Adding structures of 4507430 via cif-deposit CGI script.	4507430.cif