Crystallography Open Database

Information card for entry 8000160

Preview

Coordinates	8000160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H41 N O5
Calculated formula	C40 H41 N O5
SMILES	O(N([C@@H](c1ccc(OC)cc1)C#Cc1ccccc1)Cc1ccccc1)C(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C.c1(ccccc1)C
Title of publication	Catalytic Asymmetric Addition of Alkynylzinc Reagents to Nitrones
Authors of publication	Konishi, Atsuko; Wei, Weilin; Kobayashi, Masato; Fujinami, Shuhei; Ukaji, Yutaka; Inomata, Katsuhiko
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	1
Pages of publication	44
a	6.194 ± 0.001 Å
b	10.686 ± 0.002 Å
c	13.007 ± 0.002 Å
α	91.913 ± 0.004°
β	91.046 ± 0.005°
γ	99.929 ± 0.006°
Cell volume	847.3 ± 0.2 Å³
Cell temperature	123.2 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 significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.356
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	8000160.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.	8000160.cif
94301	2014-01-22	cif/ Adding structures of 8000160 via cif-deposit CGI script.	8000160.cif