Crystallography Open Database

Information card for entry 1504955

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Structure parameters

Formula	C21 H25 N O2 S
Calculated formula	C21 H25 N O2 S
SMILES	S(N[C@H](/C(=C/c1ccccc1)C(=O)C)c1ccccc1)(=O)C(C)(C)C
Title of publication	Highly selective alpha-acylvinyl anion additions to imines.
Authors of publication	Reynolds, Troy E.; Binkley, Michael S.; Scheidt, Karl A.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	22
Pages of publication	5227 - 5230
a	6.1454 ± 0.0001 Å
b	11.2662 ± 0.0003 Å
c	27.9745 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1936.82 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504955.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504955.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504955.cif
42497	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504955 via cif-deposit CGI script.	1504955.cif