Crystallography Open Database

Information card for entry 1562058

1562057 << 1562058 >> 1562059

Preview

Coordinates	1562058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H78 F9 N4 O17 S3 Y
Calculated formula	C49 H78 F9 N4 O17 S3 Y
SMILES	[Y]123([O]=N4(CCCN5(=[O]2)[C@H]2CCC[C@H]2C[C@H]5C(=[O]3)Nc2c(cccc2CC)CC)[C@H]2CCC[C@H]2C[C@H]4C(=[O]1)Nc1c(cccc1CC)CC)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([OH]C)[OH]C.S(=O)(=O)([O-])C(F)(F)F.CCOCC.OC
Title of publication	Catalytic asymmetric addition of thiols to silyl glyoxylates for synthesis of multi-hetero-atom substituted carbon stereocenters.
Authors of publication	Guan, Mingming; Wang, Shiyu; Luo, Yao; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Chemical science
Year of publication	2021
Journal volume	12
Journal issue	21
Pages of publication	7498 - 7503
a	11.9751 ± 0.0005 Å
b	20.8149 ± 0.0009 Å
c	12.9319 ± 0.0006 Å
α	90°
β	106.231 ± 0.001°
γ	90°
Cell volume	3094.9 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268620 (current)	2021-09-06	cif/ Updating files of 1562057, 1562058 Original log message: Adding full bibliography for 1562057--1562058.cif.	1562058.cif
264504	2021-04-25	cif/ Adding structures of 1562057, 1562058 via cif-deposit CGI script.	1562058.cif