Crystallography Open Database

Information card for entry 1507642

Preview

Coordinates	1507642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 Br N2 O5 S
Calculated formula	C24 H23 Br N2 O5 S
SMILES	Brc1cc([C@@H]2Oc3ccccc3[C@@H](NS(=O)(=O)c3c(cc(cc3C)C)C)[C@H]2N(=O)=O)ccc1
Title of publication	Asymmetric synthesis of polysubstituted 4-amino- and 3,4-diaminochromanes with a chiral multifunctional organocatalyst.
Authors of publication	Hou, Wenduan; Zheng, Bo; Chen, Jun; Peng, Yungui
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	2378 - 2381
a	10.4392 ± 0.0015 Å
b	9.92 ± 0.0014 Å
c	12.0446 ± 0.0017 Å
α	90°
β	112.125 ± 0.002°
γ	90°
Cell volume	1155.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	1507642.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507642.cif
57599	2012-05-18	cif/ Adding structures of 1507642 via cif-deposit CGI script.	1507642.cif