Crystallography Open Database

Information card for entry 7115525

Preview

Coordinates	7115525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 N3 O2
Calculated formula	C28 H35 N3 O2
SMILES	c12ccccc2c2c([nH]1)[C@H]1[C@@H]([C@H]([C@H](N(=O)=O)[C@H](CCCC)N1CC2)c1ccccc1)CCC
Title of publication	One-pot enantioselective construction of indoloquinolizidine derivatives bearing five contiguous stereocenters using aliphatic aldehydes, nitroethylenes, and tryptamine
Authors of publication	Yu Tan; Han-Lin Luan; Hua Lin; Xing-Wen Sun; Xiao-Di Yang; Han-Qing Dong; Guo-Qiang Lin
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	10027
a	9.784 ± 0.005 Å
b	8.872 ± 0.004 Å
c	14.497 ± 0.007 Å
α	90°
β	90 ± 0.007°
γ	90°
Cell volume	1258.4 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1097
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.1794
Goodness-of-fit parameter for all reflections included in the refinement	0.854
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7115525.cif
180269	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/55.	7115525.cif
125321	2014-10-14	cif/ Adding structures of 7115524, 7115525 via cif-deposit CGI script.	7115525.cif