Crystallography Open Database

Information card for entry 4121585

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Structure parameters

Formula	C21 H23 N O8 S
Calculated formula	C21 H23 N O8 S
Title of publication	General Allylic C-H Alkylation with Tertiary Nucleophiles.
Authors of publication	Howell, Jennifer M.; Liu, Wei; Young, Andrew J.; White, M. Christina
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	15
Pages of publication	5750
a	7.2176 ± 0.0002 Å
b	12.8503 ± 0.0004 Å
c	22.0858 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2048.42 ± 0.11 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0302
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121585.cif
179017	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121585.cif
110333	2014-04-18	cif/ Updating files of 4121585, 4121586 Original log message: Adding full bibliography for 4121585--4121586.cif.	4121585.cif
108877	2014-04-03	cif/ Adding structures of 4121585 via cif-deposit CGI script.	4121585.cif