Crystallography Open Database

Information card for entry 1518640

Preview

Coordinates	1518640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O5
Calculated formula	C20 H22.25 N2 O5
SMILES	c1ccc2c(c1)N1C(=O)CC[C@]34[C@]1([C@H]2[C@@H]([C@H](C3)O)C(=O)OC)N(CC4)OC.c12ccccc1N1C(=O)CC[C@@]34[C@@]1([C@@H]2[C@H]([C@@H](C3)O)C(=O)OC)N(CC4)OC
Title of publication	Synthetic Study toward the Misassigned (±)-Tronoharine.
Authors of publication	Zhong, Xue; Li, You; Zhang, Jing; Han, Fu-She
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	720 - 723
a	9.272 ± 0.005 Å
b	15.087 ± 0.008 Å
c	26.669 ± 0.014 Å
α	75.828 ± 0.011°
β	88.836 ± 0.013°
γ	88.885 ± 0.012°
Cell volume	3616 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.3073
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	0.781
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182022 (current)	2016-04-12	cif/1 Fixing some Z values and formulae	1518640.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518640.cif
132994	2015-03-04	cif/ Updating files of 1518640, 1518641 Original log message: Adding full bibliography for 1518640--1518641.cif.	1518640.cif
130866	2015-02-04	cif/ Adding structures of 1518640 via cif-deposit CGI script.	1518640.cif