Crystallography Open Database

Information card for entry 4028929

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Structure parameters

Formula	C23 H29 N O2 S
Calculated formula	C23 H29 N O2 S
SMILES	S(=O)(=O)(N1[C@@H](C=C(C[C@@H]1c1ccccc1)C)CCCC)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](C=C(C[C@H]1c1ccccc1)C)CCCC)c1ccc(cc1)C
Title of publication	Enyne Metathesis/Brønsted Acid-Promoted Heterocyclization
Authors of publication	Kalbarczyk, Kyle P.; Diver, Steven T.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	5
Pages of publication	2193 - 2196
a	9.3857 ± 0.0002 Å
b	18.8304 ± 0.0004 Å
c	23.3405 ± 0.0006 Å
α	90°
β	91.572 ± 0.001°
γ	90°
Cell volume	4123.57 ± 0.16 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4028929.cif
178468	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 4/02/89.	4028929.cif
99140	2014-01-30	cif/ Adding structures of 4028929 via cif-deposit CGI script.	4028929.cif