Crystallography Open Database

Information card for entry 1503139

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Structure parameters

Formula	C31 H40 N2 O5 S Si
Calculated formula	C31 H40 N2 O5 S Si
SMILES	c1(cccc2[C@H]([C@]3(C[C@@H](c12)[C@@]1(C=C2CCN(C2=N1)S(=O)(=O)c1ccc(cc1)C)O3)C)O[Si](C)(C)C(C)(C)C)OC.c1(cccc2[C@@H]([C@@]3(C[C@H](c12)[C@]1(C=C2CCN(C2=N1)S(=O)(=O)c1ccc(cc1)C)O3)C)O[Si](C)(C)C(C)(C)C)OC
Title of publication	Synthesis of the isoquinocycline-pyrrolopyrrole substructure.
Authors of publication	Cordes, Jens; Harms, Klaus; Koert, Ulrich
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	17
Pages of publication	3808 - 3811
a	35.8162 ± 0.0015 Å
b	35.8162 ± 0.0015 Å
c	12.6101 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	14009 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	0.742
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503139.cif
176729	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.	1503139.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	1503139.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503139.cif
37034	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503137, 1503138, 1503139 via cif-deposit CGI script.	1503139.cif