Crystallography Open Database

Information card for entry 2240574

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Structure parameters

Common name	I
Chemical name	<i>rac</i>-(3a'<i>R</i>,9a'<i>R</i>)-3a'-(Indol-3-yl)-1',2',3',3a',4',9a'-\ hexahydrospiro[cyclopentane-1,9'-pentaleno[1,2-<i>b</i>]indole] <i>p</i>-xylene hemisolvate
Formula	C30 H31 N2
Calculated formula	C30 H31 N2
Title of publication	Crystal structure of <i>rac</i>-(3a'<i>R</i>,9a'<i>R</i>)-3a'-(indol-3-yl)-1',2',3',3a',4',9a'-hexahydrospiro[cyclopentane-1,9'-pentaleno[1,2-<i>b</i>]indole] <i>p</i>-xylene hemisolvate
Authors of publication	Noland, Wayland E.; Worth, Matthew A.; Schneerer, Andrew K.; Paal, Courtney L.; Tritch, Kenneth J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	516 - 519
a	8.7618 ± 0.0007 Å
b	29.45 ± 0.002 Å
c	9.6569 ± 0.0008 Å
α	90°
β	114.732 ± 0.001°
γ	90°
Cell volume	2263.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0621
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181905 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05	2240574.cif 2240574.hkl
136370	2015-05-13	cif/ hkl/ Adding structures of 2240574 via cif-deposit CGI script.	2240574.cif 2240574.hkl