Crystallography Open Database

Information card for entry 8100128

Preview

Coordinates	8100128.cif
External links	PubChem

Structure parameters

Formula	C19 H24 N2 O6
Calculated formula	C19 H24 N2 O6
SMILES	O1[C@H](O[C@H](OC(=O)C)[C@@](NN2C(=O)c3ccccc3C2=O)(C1)C)C(C)(C)C.O1[C@@H](O[C@@H](OC(=O)C)[C@](NN2C(=O)c3ccccc3C2=O)(C1)C)C(C)(C)C
Title of publication	Crystal structure of 4-acetoxy-5-(amino-N-phthalimido)-2-tert-butyl- 5-methyl-1,3-dioxane, C~19~H~24~N~2~O~6~
Authors of publication	Flock, Susanne; Sippel, Heike; Frauenrath, Herbert; Müller, Ulrich
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	3
Pages of publication	283 - 284
a	5.922 ± 0.001 Å
b	8.336 ± 0.001 Å
c	19.864 ± 0.002 Å
α	95.81 ± 0.01°
β	96.6 ± 0.02°
γ	100.1 ± 0.01°
Cell volume	951.6 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8100128.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100128.cif
107141	2014-03-18	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100128.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100128.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8100128.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100128.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100128.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100128.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100128.cif