Crystallography Open Database

Information card for entry 1503818

Preview

Coordinates	1503818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 N2 O6
Calculated formula	C31 H34 N2 O6
SMILES	c1c(c(cc2c1[C@H]1[C@@H]([C@H](C(=O)OCC)N(C(=O)N1CC2)c1ccc(cc1)OC)Cc1ccccc1)OC)OC.c1c(c(cc2c1[C@@H]1[C@H]([C@@H](C(=O)OCC)N(C(=O)N1CC2)c1ccc(cc1)OC)Cc1ccccc1)OC)OC
Title of publication	Skeletally diverse small molecules using a build/couple/pair strategy.
Authors of publication	Uchida, Takuya; Rodriquez, Manuela; Schreiber, Stuart L.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	7
Pages of publication	1559 - 1562
a	10.7471 ± 0.0014 Å
b	16.829 ± 0.002 Å
c	15.162 ± 0.002 Å
α	90°
β	99.441 ± 0.002°
γ	90°
Cell volume	2705.1 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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 all reflections	0.1669
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation probe	x-ray
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.	1503818.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503818.cif
39108	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503818 via cif-deposit CGI script.	1503818.cif