Crystallography Open Database

Information card for entry 1502317

Preview

Coordinates	1502317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N O5 S
Calculated formula	C23 H25 N O5 S
SMILES	S(=O)(=O)(n1c2c([C@H](/C=C/c3ccccc3)[C@H](OC2)[C@H](O)COC)c2c1cccc2)C
Title of publication	A cycloisomerization/Friedel-Crafts alkylation strategy for the synthesis of pyrano[3,4-b]indoles.
Authors of publication	Medeiros, Matthew R.; Schaus, Scott E.; Porco, Jr, John A
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	15
Pages of publication	4012 - 4015
a	13.8192 ± 0.0006 Å
b	5.693 ± 0.0002 Å
c	14.7334 ± 0.0006 Å
α	90°
β	116.69 ± 0.001°
γ	90°
Cell volume	1035.61 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0235
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0611
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.	1502317.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502317.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502317.cif
35620	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502317 via cif-deposit CGI script.	1502317.cif