Crystallography Open Database

Information card for entry 4027450

Preview

Coordinates	4027450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Cl3 N3 O
Calculated formula	C28 H26 Cl3 N3 O
SMILES	C1c2ccccc2N[C@H]2C[C@@H](C3=C(C(=O)N(C3)Cc3ccccc3)N12)c1cc(ccc1)Cl.C(Cl)Cl
Title of publication	α-Oxo-γ-Butyrolactam, N-Containing Pronucleophile in Organocatalytic One-Pot Assembly of Butyrolactam-Fused Indoloquinolizidines
Authors of publication	Hai-Liang Zhu; Jun-Bing Ling; Peng-Fei Xu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7737 - 7743
a	11.822 ± 0.003 Å
b	15.382 ± 0.003 Å
c	28.246 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	5136 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0825
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178453 (current)	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.	4027450.cif
81532	2013-04-15	cif/ Adding structures of 4027450 via cif-deposit CGI script.	4027450.cif