Crystallography Open Database

Information card for entry 1504240

Preview

Coordinates	1504240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.76 H26.76 Cl2.28 N2 O4
Calculated formula	C38.758 H26.758 Cl2.274 N2 O4
SMILES	ClC(Cl)Cl.O=C1c2c(N)cccc2C(=O)c2c1ccc1cc(ccc21)C
Title of publication	Efficient synthesis of the tetracyclic aminoquinone moiety of marmycin A.
Authors of publication	Maugel, Nathan; Snider, Barry B.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4926 - 4929
a	14.1491 ± 0.0011 Å
b	15.475 ± 0.0012 Å
c	14.3939 ± 0.0011 Å
α	90°
β	90.06 ± 0.005°
γ	90°
Cell volume	3151.6 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0947
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for all reflections	0.1993
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.1993
Goodness-of-fit parameter for all reflections included in the refinement	0.9575
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
176729 (current)	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.	1504240.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504240.cif
39532	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504240 via cif-deposit CGI script.	1504240.cif