Crystallography Open Database

Information card for entry 4035652

Preview

Coordinates	4035652.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NO180
Formula	C28 H40 N2 O5
Calculated formula	C28 H40 N2 O5
Title of publication	Synthesis of Sterically Fixed Phytochrome Chromophore Derivatives Bearing a 15 E- Fixed or 15 E- Anti- Fixed CD-Ring Component.
Authors of publication	Soeta, Takahiro; Ohashi, Nobuhiko; Kobayashi, Toshiharu; Sakata, Yoko; Suga, Takuya; Ukaji, Yutaka
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	18
Pages of publication	10743 - 10748
a	9.1101 ± 0.0003 Å
b	12.099 ± 0.0004 Å
c	13.0759 ± 0.0004 Å
α	95.5755 ± 0.0006°
β	100.893 ± 0.0006°
γ	95.2109 ± 0.0007°
Cell volume	1399.78 ± 0.08 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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 all reflections	0.0595
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.155
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227100 (current)	2019-11-11	cif/ Adding structures of 4035652 via cif-deposit CGI script.	4035652.cif