Crystallography Open Database

Information card for entry 7132573

Preview

Coordinates	7132573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O3 S
Calculated formula	C25 H23 N O3 S
SMILES	c12ccccc1C1=C[C@H]([C@@H]3[C@](C)(N1S2(=O)=O)OCCC3)c1cccc2c1cccc2.c12ccccc1C1=C[C@@H]([C@H]3[C@@](C)(N1S2(=O)=O)OCCC3)c1cccc2c1cccc2
Title of publication	Divergent access to polycyclic spiro- and fused-<i>N</i>,O-ketals through Bi(OTf)<sub>3</sub>-catalyzed [4+2]-annulation of cyclic <i>N</i>-sulfonyl ketimines and alkynols.
Authors of publication	Nakate, Ashwini K.; Kataria, Priyanka; Sambherao, Pooja I.; Krishna, Gamidi Rama; Kontham, Ravindar
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	9
Pages of publication	1144 - 1147
a	10.9271 ± 0.001 Å
b	16.5749 ± 0.0017 Å
c	10.9904 ± 0.001 Å
α	90°
β	93.352 ± 0.003°
γ	90°
Cell volume	1987.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
289376 (current)	2024-02-04	cif/ Updating files of 7132570, 7132571, 7132572, 7132573 Original log message: Adding full bibliography for 7132570--7132573.cif.	7132573.cif
288610	2024-01-03	cif/ Adding structures of 7132570, 7132571, 7132572, 7132573 via cif-deposit CGI script.	7132573.cif