Crystallography Open Database

Information card for entry 1502552

Preview

Coordinates	1502552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 N2 O4
Calculated formula	C24 H34 N2 O4
SMILES	O(C(=O)Cc1c(n2c(c1C)C(CC2(c1[nH]c(c(c1C)CC(=O)OC)C)C)(C)C)C)C
Title of publication	One-pot synthesis of asymmetric annulated bis(pyrrole)s.
Authors of publication	Smithen, Deborah A.; Cameron, T. Stanley; Thompson, Alison
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	21
Pages of publication	5846 - 5849
a	12.705 ± 0.01 Å
b	9.521 ± 0.006 Å
c	19.28 ± 0.004 Å
α	90°
β	94.137 ± 0.004°
γ	90°
Cell volume	2326 ± 2 Å³
Cell temperature	213.1 K
Ambient diffraction temperature	213.1 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 significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502552.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502552.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502552.cif
35841	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502552 via cif-deposit CGI script.	1502552.cif