Crystallography Open Database

Information card for entry 1568423

Preview

Coordinates	1568423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 Cl N O4 S
Calculated formula	C23 H24 Cl N O4 S
SMILES	Clc1ccc([C@H]2[C@H]3[C@@H](C[C@H]4N(S(=O)(=O)c5ccc(cc5)C)[C@@H]3CC4)C(=O)OC2)cc1
Title of publication	Vicinal stereocenters <i>via</i> asymmetric allylic alkylation and Cope rearrangement: a straightforward route to functionally and stereochemically rich heterocycles.
Authors of publication	Nilova, Aleksandra; Mannchen, Michael D.; Noel, Abdias N.; Semenova, Evgeniya; Grenning, Alexander J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	10
Pages of publication	2755 - 2762
a	11.1508 ± 0.0004 Å
b	6.3344 ± 0.0002 Å
c	15.0399 ± 0.0005 Å
α	90°
β	99.417 ± 0.001°
γ	90°
Cell volume	1048.01 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
282283 (current)	2023-04-04	cif/ Updating files of 1568422, 1568423 Original log message: Adding full bibliography for 1568422--1568423.cif.	1568423.cif
280957	2023-02-20	cif/ Adding structures of 1568422, 1568423 via cif-deposit CGI script.	1568423.cif