Crystallography Open Database

Information card for entry 4029173

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Structure parameters

Formula	C24 H27 N O4 S
Calculated formula	C24 H27 N O4 S
SMILES	S(=O)(=O)(N1C[C@@H](C(O)(C)C)[C@@]2(C(=O)C(=C(c3ccccc3)C2)c2ccccc2)C1)C.S(=O)(=O)(N1C[C@H](C(O)(C)C)[C@]2(C(=O)C(=C(c3ccccc3)C2)c2ccccc2)C1)C
Title of publication	Gold(I)-catalyzed ring-expanding spiroannulation of cyclopropenones with enynes.
Authors of publication	Matsuda, Takanori; Sakurai, Yusuke
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	6
Pages of publication	2739 - 2745
a	10.2844 ± 0.001 Å
b	10.4765 ± 0.001 Å
c	12.2306 ± 0.0012 Å
α	67.419 ± 0.002°
β	65.621 ± 0.002°
γ	68.528 ± 0.002°
Cell volume	1073.99 ± 0.18 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	0.661
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.	4029173.cif
178470	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 4/02/91.	4029173.cif
107838	2014-03-22	cif/ Adding structures of 4029173 via cif-deposit CGI script.	4029173.cif