Crystallography Open Database

Information card for entry 4109244

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Structure parameters

Formula	C22 H25 N O4 S
Calculated formula	C22 H25 N O4 S
SMILES	N1([C@H]([C@]1(C)[C@H](O)C#CC)COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.N1([C@@H]([C@@]1(C)[C@@H](O)C#CC)COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
Title of publication	Tetrasubstituted Pyrrolidines via a Tandem Aza-Payne/Hydroamination Reaction
Authors of publication	Jennifer M. Schomaker; Andrea R. Geiser; Rui Huang; Babak Borhan
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3794 - 3795
a	10.54 ± 0.002 Å
b	16.113 ± 0.003 Å
c	24.914 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4231.2 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1078
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109244.cif
178838	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109244.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4109244.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109244.cif
58008	2012-05-23	cif/ Adding structures of 4109244 via cif-deposit CGI script.	4109244.cif