Crystallography Open Database

Information card for entry 1508626

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Structure parameters

Formula	C34 H30 Br N3 O6 S
Calculated formula	C34 H30 Br N3 O6 S
SMILES	Brc1cc2N([C@@H]3N(S(=O)(=O)c4ccc(N(=O)=O)cc4)CC[C@@]3(c2cc1)CCC(=O)c1ccccc1)CCC(=O)c1ccccc1
Title of publication	Enantioselective construction of pyrroloindolines via chiral phosphoric acid catalyzed cascade Michael addition-cyclization of tryptamines.
Authors of publication	Cai, Quan; Liu, Chuan; Liang, Xiao-Wei; You, Shu-Li
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	17
Pages of publication	4588 - 4590
a	10.0277 ± 0.0002 Å
b	10.0277 ± 0.0002 Å
c	61.0217 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	6136 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
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.	1508626.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.	1508626.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508626.cif
72116	2013-01-21	cif/ Adding structures of 1508626 via cif-deposit CGI script.	1508626.cif