Crystallography Open Database

Information card for entry 4036300

Preview

Coordinates	4036300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N O6 P S
Calculated formula	C12 H18 N O6 P S
SMILES	P(=O)(OC)(OC)[C@H]1OS(=O)(=O)N[C@H]1CCc1ccccc1
Title of publication	Stereoselective Synthesis of 4-Substituted Cyclic Sulfamidate-5-Phosphonates by Using Rh-Catalyzed, Asymmetric Transfer Hydrogenation with Accompanying Dynamic Kinetic Resolution.
Authors of publication	Seo, Yeon Ji; Kim, Jin-ah; Lee, Hyeon-Kyu
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8887 - 8902
a	9.5293 ± 0.0004 Å
b	15.7276 ± 0.0006 Å
c	10.3868 ± 0.0004 Å
α	90°
β	100.495 ± 0.002°
γ	90°
Cell volume	1530.66 ± 0.11 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0473
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
234527 (current)	2019-11-23	cif/ Adding structures of 4036300 via cif-deposit CGI script.	4036300.cif