Crystallography Open Database

Information card for entry 7133382

Preview

Coordinates	7133382.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dihydroxy_tosylate
Chemical name	3-((2R,5S)-5-(hydroxydiphenylmethyl)-1-tosylpyrrolidin-2-yl)propan-1-ol
Formula	C27 H31 N O4 S
Calculated formula	C27 H31 N O4 S
Title of publication	Synthesis and application of chiral <i>cis</i>-2,5-disubstituted pyrrolidine organocatalysts.
Authors of publication	Singh, Suraj; Kumar, Rohtash; Dubey, Navneet Nandgopal; Appayee, Chandrakumar
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	66
Pages of publication	8768 - 8771
a	6.2369 ± 0.0003 Å
b	10.018 ± 0.0005 Å
c	39.109 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2443.6 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0481
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.289
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
294432 (current)	2024-09-06	cif/ Updating files of 7133382, 7133383 Original log message: Adding full bibliography for 7133382--7133383.cif.	7133382.cif
293506	2024-07-24	cif/ Adding structures of 7133382, 7133383 via cif-deposit CGI script.	7133382.cif