Crystallography Open Database

Information card for entry 8101109

Preview

Coordinates	8101109.cif

Structure parameters

Formula	C26 H42 I2 N4 O8
Calculated formula	C26 H42 I2 N4 O8
SMILES	IC[C@H]1[C@@H]2[C@H]([C@@H]3N(N4[C@@H](N(N13)C(=O)OC(C)(C)C)[C@H]1[C@@H]([C@@H]4CI)OC(O1)(C)C)C(=O)OC(C)(C)C)OC(O2)(C)C
Title of publication	Crystal structure of (1S,2R,3R,5aR,6S,7R,8R,10aR)-5,10-di-(tert-butoxycarbonyl)- 3,8-di-(iodomethyl)-1,2:6,7-di-isopropylidenedioxy-perhydro-dipyrrolo [1,2-b:1,2-e]-1,2,4,5-tetrazine, C~26~H~42~I~2~N~4~O~8~
Authors of publication	Henkel, Sonja; Shaw, Duncan; Dong, Han-Qing; Jäger, Volker
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	4
Pages of publication	613 - 615
a	14.742 ± 0.002 Å
b	21.389 ± 0.003 Å
c	22.688 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7153.9 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1058
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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