Crystallography Open Database

Information card for entry 4030594

Preview

Coordinates	4030594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42 N2 O8 S
Calculated formula	C34 H42 N2 O8 S
SMILES	S(=O)(=O)(N1C[C@H]([C@@H]([C@@H]1C(=O)OCC)CC(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1cc2ccccc2cc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]([C@H]([C@H]1C(=O)OCC)CC(=O)OCC)[C@@H](NC(=O)OC(C)(C)C)c1cc2ccccc2cc1)c1ccc(cc1)C
Title of publication	Proline-Catalyzed Sequential syn-Mannich and [4 + 1]-Annulation Cascade Reactions To Form Densely Functionalized Pyrrolidines.
Authors of publication	Aher, Ravindra D.; Kumar, B. Senthil; Sudalai, Arumugam
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	2024 - 2031
a	11.8115 ± 0.0015 Å
b	12.0852 ± 0.0016 Å
c	13.2004 ± 0.0018 Å
α	94.688 ± 0.009°
β	106.38 ± 0.009°
γ	105.365 ± 0.008°
Cell volume	1718.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.111
Residual factor for significantly intense reflections	0.0898
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030594.cif
132949	2015-03-04	cif/ Updating files of 4030594 Original log message: Adding full bibliography for 4030594.cif.	4030594.cif
130775	2015-02-04	cif/ Adding structures of 4030594 via cif-deposit CGI script.	4030594.cif