Crystallography Open Database

Information card for entry 4030590

Preview

Structure parameters

Formula	C18 H28 N O8 P
Calculated formula	C18 H28 N O8 P
SMILES	C(=O)(c1cc(c(cc1)OC)OC)CC[C@](CC)(N(=O)=O)P(=O)(OCC)OCC
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	6.9842 ± 0.0003 Å
b	8.328 ± 0.0003 Å
c	36.1818 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2104.49 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0709
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030590.cif
178484	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.	4030590.cif
132945	2015-03-04	cif/ Updating files of 4030590, 4030591 Original log message: Adding full bibliography for 4030590--4030591.cif.	4030590.cif
130767	2015-02-04	cif/ Adding structures of 4030590 via cif-deposit CGI script.	4030590.cif