Crystallography Open Database

Information card for entry 4027184

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Structure parameters

Formula	C27 H23 N
Calculated formula	C27 H23 N
SMILES	[nH]1c(ccc1[C@@H](c1ccccc1)/C=C/c1ccccc1)/C=C/c1ccccc1
Title of publication	Asymmetric Allylic Alkylation of Pyrroles and 4,7-Dihydroindoles with Alkene-Phosphine Ligands
Authors of publication	Yilin Liu; Ziping Cao; Haifeng Du
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4479 - 4483
a	22.202 ± 0.005 Å
b	5.6791 ± 0.0011 Å
c	16.357 ± 0.003 Å
α	90°
β	103.799 ± 0.014°
γ	90°
Cell volume	2002.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
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.	4027184.cif
178450	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 4/02/71.	4027184.cif
81252	2013-04-14	cif/ Adding structures of 4027184 via cif-deposit CGI script.	4027184.cif