Crystallography Open Database

Information card for entry 4038270

Preview

Structure parameters

Formula	C12 H25 D2 F N O8 P
Calculated formula	C12 H25 D2 F N O8 P
SMILES	P(=O)(OCC)(OCC)[C@@H](F)[C@@H]([NH3+])CC(C)C.C(=O)([O-])C(=O)O.O([2H])[2H]
Title of publication	Efficient synthesis of dipeptide analogues of α-fluorinated β-aminophosphonates.
Authors of publication	Kaźmierczak, Marcin; Koroniak, Henryk
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2020
Journal volume	16
Pages of publication	756 - 762
a	6.3466 ± 0.00018 Å
b	12.0072 ± 0.0003 Å
c	24.5409 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1870.14 ± 0.09 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
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	0.0484
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
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.	4038270.cif
251801	2020-05-06	cif/ Updating files of 4038270 Original log message: Adding full bibliography for 4038270.cif.	4038270.cif
250880	2020-04-17	cif/ Adding structures of 4038270 via cif-deposit CGI script.	4038270.cif