Crystallography Open Database

Information card for entry 1504543

Preview

Coordinates	1504543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 N3 O3
Calculated formula	C32 H33 N3 O3
SMILES	[nH]1c(c(cc1C(=O)OCc1ccccc1)N(C(=O)N[C@H](C)c1ccccc1)Cc1ccccc1)C=C(C)C
Title of publication	2-vinylpyrroles and pyrrolo[3,2-d]pyrimidines from direct addition of aldehydes to 4-amino-pyrrole-2-carboxylate derivatives.
Authors of publication	Fridkin, Gil; Lubell, William D.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	849 - 852
a	8.1224 ± 0.0002 Å
b	11.7357 ± 0.0003 Å
c	14.3728 ± 0.0003 Å
α	90°
β	99.554 ± 0.001°
γ	90°
Cell volume	1351.04 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1504543.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504543.cif
42157	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504543 via cif-deposit CGI script.	1504543.cif