Crystallography Open Database

Information card for entry 7203163

7203162 << 7203163 >> 7203164

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Structure parameters

Common name	brucinium N-tert-Butoxycarbonyl-L-prolinate ethanol solvate hydrate
Chemical name	brucinium N-tert-Butoxycarbonyl-L-prolinate ethanol solvate hydrate
Formula	C35 H51 N3 O10
Calculated formula	C35 H51 N3 O10
SMILES	O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O=C([O-])[C@H]1N(CCC1)C(=O)OC(C)(C)C.OCC.O
Title of publication	When in the presence of the strong hydrogen bonds, the weak hydrogen bonds gain an importance
Authors of publication	Białońska, Agata; Ciunik, Zbigniew
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	1
Pages of publication	66
a	7.5255 ± 0.001 Å
b	12.0556 ± 0.0015 Å
c	18.597 ± 0.002 Å
α	90°
β	96.238 ± 0.01°
γ	90°
Cell volume	1677.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.047
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0899
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
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.	7203163.cif
180362	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/31.	7203163.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203163.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203163.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203163.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203163.cif