Crystallography Open Database

Information card for entry 4028970

Preview

Coordinates	4028970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Cl3 N3 O4
Calculated formula	C30 H27 Cl3 N3 O4
SMILES	O(C(=O)c1[nH]c2c(c1C(c1c(nccc1)C)c1c([nH]c3c1cccc3)C(=O)OCC)cccc2)CC.ClC(Cl)Cl
Title of publication	Total synthesis of ellipticine quinones, olivacine, and calothrixin B.
Authors of publication	Ramkumar, Nagarajan; Nagarajan, Rajagopal
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	2
Pages of publication	736 - 741
a	11.7435 ± 0.0012 Å
b	19.993 ± 0.002 Å
c	12.8657 ± 0.0013 Å
α	90°
β	101.902 ± 0.002°
γ	90°
Cell volume	2955.8 ± 0.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.0734
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1822
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178468 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89.	4028970.cif
104251	2014-03-10	cif/ Adding structures of 4028970 via cif-deposit CGI script.	4028970.cif