Crystallography Open Database

Information card for entry 4030591

Preview

Coordinates	4030591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 Br N O6 P
Calculated formula	C15 H21 Br N O6 P
SMILES	N(=O)(=O)[C@](P(=O)(OCC)OCC)(CCC(=O)c1ccc(Br)cc1)C
Title of publication	Quinine-Derived Thiourea and Squaramide Catalyzed Conjugate Addition of α-Nitrophosphonates to Enones: Asymmetric Synthesis of Quaternary α-Aminophosphonates.
Authors of publication	Bera, Kalisankar; Namboothiri, Irishi N. N.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	1402 - 1413
a	10.158 ± 0.005 Å
b	6.593 ± 0.005 Å
c	13.228 ± 0.005 Å
α	90 ± 0.004°
β	98.716 ± 0.005°
γ	90 ± 0.005°
Cell volume	875.7 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0657
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030591.cif
132945	2015-03-04	cif/ Updating files of 4030590, 4030591 Original log message: Adding full bibliography for 4030590--4030591.cif.	4030591.cif
130769	2015-02-04	cif/ Adding structures of 4030591 via cif-deposit CGI script.	4030591.cif