Crystallography Open Database

Information card for entry 4027463

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Structure parameters

Formula	C28 H23 Br Cl F N2 O
Calculated formula	C28 H23 Br Cl F N2 O
SMILES	Brc1ccc(NC2C(CC(=O)c3cc(n(c23)c2ccc(Cl)cc2)c2ccc(F)cc2)(C)C)cc1
Title of publication	Allylic Amination and N-Arylation-Based Domino Reactions Providing Rapid Three-Component Strategies to Fused Pyrroles with Different Substituted Patterns
Authors of publication	Bo Jiang; Ying Li; Man-Su Tu; Shu-Liang Wang; Shu-Jiang Tu; Guigen Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7497 - 7505
a	17.7159 ± 0.0018 Å
b	9.6703 ± 0.0009 Å
c	29.114 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4987.8 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1201
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027463.cif
178453	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027463.cif
81545	2013-04-15	cif/ Adding structures of 4027463 via cif-deposit CGI script.	4027463.cif