Crystallography Open Database

Information card for entry 4122420

Preview

Coordinates	4122420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N O3 P S
Calculated formula	C18 H20 N O3 P S
SMILES	S(=O)(=O)(N1C[C@H]2[P@@](=O)(C[C@@H]1C2)c1ccccc1)c1ccc(C)cc1
Title of publication	Hydroxyproline-Derived Pseudoenantiomeric [2.2.1] Bicyclic Phosphines: Asymmetric Synthesis of (+)- and (-)-Pyrrolines.
Authors of publication	Henry, Christopher E.; Xu, Qihai; Fan, Yi Chiao; Martin, Tioga J.; Belding, Lee; Dudding, Travis; Kwon, Ohyun
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	34
Pages of publication	11890
a	6.1018 ± 0.0009 Å
b	9.0572 ± 0.0014 Å
c	30.82 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1703.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0337
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179026 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/24.	4122420.cif
123024	2014-09-06	cif/ Updating files of 4122420, 4122421, 4122422, 4122423, 4122424 Original log message: Adding full bibliography for 4122420--4122424.cif.	4122420.cif
122104	2014-08-18	cif/ Adding structures of 4122420 via cif-deposit CGI script.	4122420.cif