Crystallography Open Database

Information card for entry 4025439

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Coordinates	4025439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H51 N3 O9
Calculated formula	C60 H57 N3 O12
Title of publication	Synthesis of Strained Pyridine-Containing Cyclyne via Reductive Aromatization
Authors of publication	Koji Miki; Michiyasu Fujita; Yuki Inoue; Yoshinori Senda; Toshiyuki Kowada; Kouichi Ohe
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	3537 - 3540
a	13.607 ± 0.012 Å
b	14.229 ± 0.011 Å
c	16.383 ± 0.013 Å
α	94.071 ± 0.007°
β	105.328 ± 0.011°
γ	106.621 ± 0.011°
Cell volume	2894 ± 4 Å³
Cell temperature	143.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
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.	4025439.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025439.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025439.cif
11229	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025439 via cif-deposit CGI script.	4025439.cif