Crystallography Open Database

Information card for entry 8000130

Preview

Coordinates	8000130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 N2 O
Calculated formula	C25 H28 N2 O
SMILES	O[C@@H]([C@H]1N2C[C@@H]([C@@H](CC2)C1)C=C)c1ccnc2c1cccc2.c1ccccc1
Title of publication	Supramolecular Chirality and Isomerism in Cinchonidine Crystals: Hierarchical Analysis on the Basis of the Asymmetric 21 Helical Columnar Assembly
Authors of publication	Watabe, Tsuyoshi; Yoshikawa, Daisuke; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Chemistry Letters
Year of publication	2006
Journal volume	35
Journal issue	7
Pages of publication	806
a	10.471 ± 0.003 Å
b	7.363 ± 0.001 Å
c	14.136 ± 0.003 Å
α	90°
β	104.22 ± 0.008°
γ	90°
Cell volume	1056.5 ± 0.4 Å³
Cell temperature	223.2 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 significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.2609
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	8000130.cif
176466	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000130.cif
94278	2014-01-22	cif/ Adding structures of 8000130 via cif-deposit CGI script.	8000130.cif