Crystallography Open Database

Information card for entry 1513824

Preview

Coordinates	1513824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H25 Cl O9
Calculated formula	C42 H25 Cl O9
SMILES	O=C(OCC)C.c1(ccc(cc1)C(=O)C1C2=C(C(=O)c3ccccc3C2=O)C2=C(C3=C1C(=O)c1ccccc1C3=O)C(=O)c1c(C2=O)cccc1)Cl
Title of publication	An Efficient Synthesis of Novel Fused Cycloheptatrienes through Mn(II)-Mediated Formal Intermolecular [2 + 2 + 2 + 1] Cycloaddition.
Authors of publication	Shu, Wen-Ming; Ma, Jun-Rui; Yang, Yan; Wu, An-Xin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1286 - 1289
a	10.9599 ± 0.0015 Å
b	12.1631 ± 0.0017 Å
c	14.371 ± 0.002 Å
α	102.481 ± 0.002°
β	108.708 ± 0.002°
γ	101.479 ± 0.002°
Cell volume	1695.4 ± 0.4 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	0.063
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	1513824.cif
106791	2014-03-16	cif/ Adding structures of 1513824 via cif-deposit CGI script.	1513824.cif