Crystallography Open Database

Information card for entry 1545215

Preview

Coordinates	1545215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.5 H21 N O7.5
Calculated formula	C21.5 H21 N O7.5
SMILES	O1C(=C(C(=O)[C@@]21C(=O)N[C@](OC)([C@@H]2O)C(=O)c1ccccc1)C)c1oc(cc1)C.OC.O1C(=C(C(=O)[C@]21C(=O)N[C@@](OC)([C@H]2O)C(=O)c1ccccc1)C)c1oc(cc1)C.OC
Title of publication	Enantioselective Synthesis of Cephalimysins B and C.
Authors of publication	Chalupa, David; Vojáčková, Petra; Partl, Jiří; Pavlović, Dražen; Nečas, Marek; Švenda, Jakub
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	750 - 753
a	15.8881 ± 0.0009 Å
b	5.8634 ± 0.0003 Å
c	21.5649 ± 0.0012 Å
α	90°
β	92.342 ± 0.006°
γ	90°
Cell volume	2007.27 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1115
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193653 (current)	2017-03-04	cif/ Updating files of 1545215 Original log message: Adding full bibliography for 1545215.cif.	1545215.cif
191307	2017-02-04	cif/ Adding structures of 1545215 via cif-deposit CGI script.	1545215.cif