Crystallography Open Database

Information card for entry 7151268

Preview

Coordinates	7151268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 N3 O3.5 S3
Calculated formula	C36 H46 N3 O3.5 S3
SMILES	S([C@H](Cc1nc(nc(n1)C[C@H](Sc1ccccc1)C(O)(C)C)C[C@@H](Sc1ccccc1)C(O)(C)C)C(O)(C)C)c1ccccc1.O.S([C@@H](Cc1nc(nc(n1)C[C@@H](Sc1ccccc1)C(O)(C)C)C[C@H](Sc1ccccc1)C(O)(C)C)C(O)(C)C)c1ccccc1.O
Title of publication	Episulfonium ion-mediated cyclic peptide and triazine synthesis
Authors of publication	Fox, David J.; Morley, Thomas J.; Warren, Stuart
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2006
Journal volume	4
Journal issue	16
Pages of publication	3120
a	12.2457 ± 0.0002 Å
b	13.6867 ± 0.0003 Å
c	22.7701 ± 0.0005 Å
α	83.977 ± 0.001°
β	80.763 ± 0.001°
γ	75.344 ± 0.001°
Cell volume	3636.02 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1531
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.2067
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7151268.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151268.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151268.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7151268.cif