Crystallography Open Database

Information card for entry 4021074

Preview

Coordinates	4021074.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C23 H25 N O2 S2
Calculated formula	C23 H25 N O2 S2
SMILES	O1C[C@H](N2C(=O)C[C@H](C[C@@H]12)C1(SCCCS1)c1ccccc1)c1ccccc1
Title of publication	Conjugate Additions to Phenylglycinol-Derived Unsaturated δ-Lactams. Enantioselective Synthesis of Uleine Alkaloids
Authors of publication	Amat, Mercedes; Pérez, Maria; Llor, Núria; Escolano, Carmen; Luque, F. Javier; Molins, Elies; Bosch, Joan
Journal of publication	The Journal of Organic Chemistry
Year of publication	2004
Journal volume	69
Journal issue	25
Pages of publication	8681 - 8693
a	13.011 ± 0.006 Å
b	8.762 ± 0.004 Å
c	18.586 ± 0.006 Å
α	90°
β	94.84 ± 0.04°
γ	90°
Cell volume	2111.3 ± 1.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4021074.cif
219296	2019-10-11	cif/4/02/10/ Added additional data items in entry 4021074 after consulting the original supplementary material.	4021074.cif
219295	2019-10-11	cif/4/02/ Updated bibliographic information in entries 4021071-4021074, 4028890.	4021074.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4021074.cif
178388	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 4/02/10.	4021074.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021074.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021074.cif
19949	2011-06-02	smi/4 Adding SMILES of files with molecules in special position. A few minor errors in CIF's also fixed.	4021074.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4021074.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4021074.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4021074.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4021074.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4021074.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4021074.cif