Crystallography Open Database

Information card for entry 1506160

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Structure parameters

Formula	C18 H17 N O S
Calculated formula	C19 H17 N O S
SMILES	S1c2c(c3c(cccc3)n2C)C2(Cc3c(cccc3)O2)CC1
Title of publication	Regioselective unusual formation of spirocyclic 4-{2'-benzo(2',3'-dihydro)furo}- 9-methyl-2,3,9-trihydrothiopyrano[2,3-b]indole by 4-exo-trig aryl radical cyclization and rearrangement.
Authors of publication	Majumdar, K. C.; Alam, S.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	18
Pages of publication	4059 - 4062
a	5.6494 ± 0.0001 Å
b	20.1371 ± 0.0002 Å
c	13.3458 ± 0.0002 Å
α	90°
β	93.685 ± 0.001°
γ	90°
Cell volume	1515.11 ± 0.04 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506160.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.	1506160.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506160.cif
48048	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506160 via cif-deposit CGI script.	1506160.cif