Crystallography Open Database

Information card for entry 1504888

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Structure parameters

Formula	C24 H34 N O6 P S
Calculated formula	C24 H34 N O6 P S
SMILES	Cc1ccc(cc1)S(=O)(=O)NC(Cc1ccccc1)P(=O)(CCC(=O)OC(C)(C)C)OCC
Title of publication	Diastereoselective synthesis of alpha,beta'-disubstituted aminomethyl(2-carboxyethyl)phosphinates as phosphinyl dipeptide isosteres.
Authors of publication	Yamagishi, Takehiro; Ichikawa, Hiroyuki; Haruki, Terumitsu; Yokomatsu, Tsutomu
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	19
Pages of publication	4347 - 4350
a	14.3175 ± 0.0017 Å
b	10.3715 ± 0.0012 Å
c	17.18 ± 0.002 Å
α	90°
β	90.979 ± 0.002°
γ	90°
Cell volume	2550.8 ± 0.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504888.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504888.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504888.cif
42438	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504888 via cif-deposit CGI script.	1504888.cif