Crystallography Open Database

Information card for entry 4034420

Preview

Coordinates	4034420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 N2 O6 S
Calculated formula	C24 H32 N2 O6 S
SMILES	N12[C@H](SC[C@@]1(C(=O)[C@@]1(C2=O)Cc2ccccc2N2C[C@@H](O[C@@H]([C@@H]12)C)C)C(=O)OC)C(C)(C)C
Title of publication	Spirocyclic Tetramates by Sequential Knoevenagel and [1,5]-Prototropic Shift.
Authors of publication	Josa-Culleré, Laia; Hirst, Michael G.; Lockett, Jonathan P.; Thompson, Amber L.; Moloney, Mark G.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	15
Pages of publication	9671 - 9683
a	9.264 ± 0.0002 Å
b	12.1677 ± 0.0003 Å
c	21.5109 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2424.74 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0328
Residual factor for significantly intense reflections	0.032
Weighted residual factors for all reflections	0.0879
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.0104
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253206 (current)	2020-06-17	cif/4 Fixing a few Z/formula values and introduction of issue tags for a probably wrong structure.	4034420.cif
222947	2019-11-04	cif/ Adding structures of 4034416, 4034417, 4034418, 4034419, 4034420 via cif-deposit CGI script.	4034420.cif