Crystallography Open Database

Information card for entry 4317743

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Structure parameters

Formula	C23 H26 N O2 P
Calculated formula	C23 H26 N O2 P
SMILES	P(c1c(C([O-])=O)cccc1)(c1ccccc1)c1ccccc1.[NH2+](CC)CC
Title of publication	P-O Donor Action from Carboxylate Anions with Phosphorus in the Presence of Hydrogen Bonding. A Model for Phosphoryl-Transfer Enzymes1
Authors of publication	A. Chandrasekaran; Roberta O. Day; Robert R. Holmes
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1645 - 1651
a	9.037 ± 0.0002 Å
b	15.8476 ± 0.0005 Å
c	14.7986 ± 0.0004 Å
α	90°
β	97.7424 ± 0.0015°
γ	90°
Cell volume	2100.06 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4317743.cif
179257	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/77.	4317743.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317743.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317743.cif
14021	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317743 via cif-deposit CGI script.	4317743.cif