Crystallography Open Database

Information card for entry 7113059

Preview

Coordinates	7113059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 Br N2 O6
Calculated formula	C24 H23 Br N2 O6
SMILES	Brc1ccc2OC[C@H]3[C@@H]([C@@]4(N(C(=O)N(C4=O)c4ccc(OC)cc4)[C@H]3c2c1)C)C(=O)OCC.Brc1ccc2OC[C@@H]3[C@H]([C@]4(N(C(=O)N(C4=O)c4ccc(OC)cc4)[C@@H]3c2c1)C)C(=O)OCC
Title of publication	Fluorous diastereomeric mixture synthesis (FDMS) of hydantoin-fused hexahydrochromeno[4,3-b]pyrroles.
Authors of publication	Lu, Yimin; Geib, Steven J.; Damodaran, Krishnan; Sui, Bin; Zhang, Zijuan; Curran, Dennis P.; Zhang, Wei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	40
Pages of publication	7578 - 7580
a	13.396 ± 0.002 Å
b	6.8114 ± 0.0012 Å
c	24.048 ± 0.004 Å
α	90°
β	90.825 ± 0.004°
γ	90°
Cell volume	2194 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0807
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113059.cif
112227	2014-04-30	cif/ Adding structures of 7113059 via cif-deposit CGI script.	7113059.cif