Crystallography Open Database

Information card for entry 4501013

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Structure parameters

Formula	C21 H20 Cl N O2 S
Calculated formula	C21 H20 Cl N O2 S
SMILES	C(=O)(N)c1c(cccc1)Cl.S(=O)(Cc1ccccc1)Cc1ccccc1
Title of publication	Unzipping the Dimer in Primary Amides by Cocrystallization with Sulfoxides
Authors of publication	Eccles, Kevin S.; Elcoate, Curtis J.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4433
a	18.822 ± 0.003 Å
b	19.735 ± 0.003 Å
c	5.1366 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1908 ± 0.5 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	135 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501013.cif
179541	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/10.	4501013.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501013.cif
34726	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501011, 4501012, 4501013 via cif-deposit CGI script.	4501013.cif