Crystallography Open Database

Information card for entry 4027863

Preview

Coordinates	4027863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Br N3 O3
Calculated formula	C22 H14 Br N3 O3
SMILES	Brc1ccc2c(ccc(c3nc(cc4c3[nH]c3c4cccc3)C(=O)OC)n2)c1.O
Title of publication	A Formal Synthesis of Lavendamycin Methyl Ester, Nitramarine, and Their Analogues: A Povarov Approach
Authors of publication	Subburethinam Ramesh; Rajagopal Nagarajan
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	545 - 558
a	7.3928 ± 0.0006 Å
b	9.1829 ± 0.0008 Å
c	14.4452 ± 0.0013 Å
α	87.961 ± 0.007°
β	86.302 ± 0.007°
γ	71.408 ± 0.008°
Cell volume	927.42 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178457 (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 4/02/78.	4027863.cif
93904	2014-01-20	cif/ Adding structures of 4027863 via cif-deposit CGI script.	4027863.cif