Crystallography Open Database

Information card for entry 2240861

Preview

Coordinates	2240861.cif
Structure factors	2240861.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>Z</i>)-1^5^-Bromo-3^2^,3^2^-dimethyl-2^1^-nitro-2^2^,2^3^,2^5^,2^6^,2^7^,2^7a^,3^3a^,3^5^,3^6^,3^6a^-decahydro-2^1^<i>H</i>,6^1^<i>H</i>-4,9-dioxa-2(3,2)-pyrrolizina-6(4,1)-triazola-3(5,6)-furo[2,3-<i>d</i>][1,3]dioxola-1(1,2)-benzenacyclononaphane
Formula	C25 H29 Br N5 O7
Calculated formula	C25 H29 Br N5 O7
SMILES	Brc1ccc2OCCn3nnc(CO[C@H]4[C@H](O[C@@H]5OC(O[C@H]45)(C)C)[C@@H]4[C@@H](N5CCC[C@H]5[C@H]4N(=O)=O)c2c1)[c]3
Title of publication	Crystal structures of two triazola-dioxola-benzenacyclononaphanes
Authors of publication	Viswanathan, Vijayan; Rao, Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	7
Pages of publication	827 - 831
a	9.913 ± 0.005 Å
b	11.414 ± 0.005 Å
c	12.144 ± 0.005 Å
α	90°
β	99.903 ± 0.005°
γ	90°
Cell volume	1353.6 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0999
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181908 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08	2240861.cif 2240861.hkl
139606	2015-06-25	cif/ hkl/ Adding structures of 2240861, 2240862 via cif-deposit CGI script.	2240861.cif 2240861.hkl