Crystallography Open Database

Information card for entry 4502141

Preview

Coordinates	4502141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 B N2 O2
Calculated formula	C20 H27 B N2 O2
SMILES	O[C@H]([C@@H]1[N]2(C[C@H](C=C)[C@@H](CC2)C1)[BH3])c1ccnc2c1cc(OC)cc2
Title of publication	Handedness Determination of 21Helical Motifs and Hierarchical Analysis of Crystal Structures Based on the Motifs: The Case of Cinchona Alkaloid Derivatives
Authors of publication	Hisaki, Ichiro; Shizuki, Norie; Sasaki, Toshiyuki; Ito, Yuka; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	12
Pages of publication	5262
a	9.6059 ± 0.0002 Å
b	11.0417 ± 0.0003 Å
c	18.1746 ± 0.0004 Å
α	90°
β	91.8651 ± 0.0015°
γ	90°
Cell volume	1926.68 ± 0.08 Å³
Cell temperature	153.1 K
Ambient diffraction temperature	153 K
Number of distinct elements	5
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	0.0489
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4502141.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502141.cif
36259	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502141 via cif-deposit CGI script.	4502141.cif