Crystallography Open Database

Information card for entry 2225028

Preview

Coordinates	2225028.cif
Structure factors	2225028.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	Valyl benzyl ester chloride
Chemical name	1-benzyloxy-3-methyl-1-oxobutan-2-aminium chloride
Formula	C12 H18 Cl N O2
Calculated formula	C12 H18 Cl N O2
SMILES	C(=O)(OCc1ccccc1)[C@@H]([NH3+])C(C)C.[Cl-]
Title of publication	Valyl benzyl ester chloride
Authors of publication	Dutkiewicz, Grzegorz; Siddaraju, B. P.; Yathirajan, H. S.; Mayekar, A. N.; Kubicki, Maciej
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	2
Pages of publication	o324
a	9.705 ± 0.001 Å
b	5.406 ± 0.001 Å
c	13.116 ± 0.002 Å
α	90°
β	96.58 ± 0.01°
γ	90°
Cell volume	683.6 ± 0.18 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2225028.cif 2225028.hkl
181171	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/50.	2225028.cif 2225028.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2225028.cif 2225028.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2225028.cif 2225028.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2225028.cif 2225028.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225028.cif 2225028.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2225028.cif 2225028.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2225028.cif 2225028.hkl
1024	2010-03-05	hkl/2/ Depositing Fobs data for the coordinates from the IUCr 2010 February publications' deposition.	2225028.cif 2225028.hkl
1021	2010-03-05	cif/2/ Adding CIFs after IUCr 2010 February data processing.	2225028.cif