Crystallography Open Database

Information card for entry 7159710

Preview

Coordinates	7159710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H44 N O4 P S
Calculated formula	C38 H44 N O4 P S
SMILES	P1(OC([C@@H]2OC(O[C@H]2C(O1)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)N(C)CCSC(C)(C)C
Title of publication	TADDOL-based <i>P</i>,<i>S</i>-bidentate phosphoramidite ligands in palladium-catalyzed asymmetric allylic substitution.
Authors of publication	Gavrilov, Konstantin N.; Chuchelkin, Ilya V.; Firsin, Ilya D.; Trunina, Valeria M.; Gavrilov, Vladislav K.; Zheglov, Sergey V.; Fedorov, Denis A.; Tafeenko, Victor A.; Zamilatskov, Ilya A.; Zimarev, Vladislav S.; Goulioukina, Nataliya S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	3
Pages of publication	538 - 549
a	9.4004 ± 0.0002 Å
b	9.4572 ± 0.0002 Å
c	22.4551 ± 0.0004 Å
α	82.188 ± 0.002°
β	80.662 ± 0.002°
γ	60.116 ± 0.001°
Cell volume	1704.38 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7159710.cif
289632	2024-02-04	cif/ Updating files of 7159710, 7159711 Original log message: Adding full bibliography for 7159710--7159711.cif.	7159710.cif
288298	2023-12-14	cif/ Adding structures of 7159710, 7159711 via cif-deposit CGI script.	7159710.cif