Crystallography Open Database

Information card for entry 4027449

Preview

Coordinates	4027449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 N3 O2
Calculated formula	C31 H28 N3 O2
SMILES	C12=C(CN(C1=O)Cc1ccccc1)[C@H](C[C@@H]1c3c(c4c(ccc(c4)OC)[nH]3)CCN21)c1ccccc1
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	10.321 ± 0.003 Å
b	10.321 ± 0.003 Å
c	57.75 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	6152 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.2026
Residual factor for significantly intense reflections	0.1402
Weighted residual factors for significantly intense reflections	0.34
Weighted residual factors for all reflections included in the refinement	0.3851
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4027449.cif
81531	2013-04-15	cif/ Adding structures of 4027449 via cif-deposit CGI script.	4027449.cif