Crystallography Open Database

Information card for entry 1503802

Preview

Coordinates	1503802.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cbz-{(1R,3S)-Ac5cOM}8-OMe
Formula	C65 H101 N8 O20.5
Calculated formula	C65 H101 N8 O20.5
SMILES	O.O.c1(ccccc1)COC(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)OC
Title of publication	Helical-screw directions of diastereoisomeric cyclic alpha-amino acid oligomers.
Authors of publication	Nagano, Masanobu; Tanaka, Masakazu; Doi, Mitsunobu; Demizu, Yosuke; Kurihara, Masaaki; Suemune, Hiroshi
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	5
Pages of publication	1135 - 1137
a	9.995 ± 0.016 Å
b	17.515 ± 0.003 Å
c	20.382 ± 0.003 Å
α	71.492 ± 0.003°
β	87.501 ± 0.003°
γ	89.647 ± 0.004°
Cell volume	3380 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1192
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.199
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503802.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	1503802.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503802.cif
39092	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503802 via cif-deposit CGI script.	1503802.cif