Crystallography Open Database

Information card for entry 7151260

Preview

Structure parameters

Formula	C17 H25 N O
Calculated formula	C17 H25 N O
SMILES	c1(ccccc1)[C@H](C)NC(=O)/C=C/[C@@H](C)CCCC
Title of publication	Synthesis of the C1-C16 fragment of ionomycin using a neutral (eta3-allyl)iron complex.
Authors of publication	Cooksey, John P.; Kocienski, Philip J.; Li, Ying-fa; Schunk, Stefan; Snaddon, Thomas N.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	17
Pages of publication	3325 - 3336
a	11.2621 ± 0.0011 Å
b	5.2062 ± 0.0005 Å
c	14.3092 ± 0.0014 Å
α	90°
β	109.094 ± 0.005°
γ	90°
Cell volume	792.83 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7151260.cif
180298	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/12.	7151260.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151260.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151260.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7151260.cif