Crystallography Open Database

Information card for entry 7105603

Preview

Coordinates	7105603.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzylamine (benzylamino-2-hydroxypropionato)-2- hydroxypropionato phosphonate
Chemical name	benzylamine (benzylamino-2-hydroxypropionato)-2-hydroxypropionato phosphonate
Formula	C27 H38 N3 O8 P
Calculated formula	C27 H38 N3 O8 P
SMILES	P(=O)([O-])([C@](O)(C(=O)NCc1ccccc1)C)[C@](O)(C(=O)[O-])C.O.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.P(=O)([O-])([C@@](O)(C(=O)NCc1ccccc1)C)[C@@](O)(C(=O)[O-])C.O.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
Title of publication	On the prebiotic potential of reduced oxidation state phosphorus: the H-phosphinate-pyruvate system.
Authors of publication	Bryant, David E.; Marriott, Katie E. R.; Macgregor, Stuart A.; Kilner, Colin; Pasek, Matthew A.; Kee, Terence P.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	21
Pages of publication	3726 - 3728
a	10.1313 ± 0.0013 Å
b	10.6117 ± 0.0015 Å
c	14.621 ± 0.002 Å
α	99.47 ± 0.007°
β	100.513 ± 0.007°
γ	99.949 ± 0.007°
Cell volume	1490.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180160 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/56.	7105603.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7105603.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105603.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7105603.cif