Crystallography Open Database

Information card for entry 2011102

2011101 << 2011102 >> 2011103

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Structure parameters

Chemical name	3a,4-trans-3a,9a-cis-9,9a-trans-4-methoxy-9- phenyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indene
Formula	C20 H22 O
Calculated formula	C20 H22 O
SMILES	C1CC[C@H]2[C@@H](c3ccccc3[C@@H]([C@@H]12)c1ccccc1)OC.C1CC[C@@H]2[C@H](c3ccccc3[C@H]([C@H]12)c1ccccc1)OC
Title of publication	2,3,3a,4,9,9a-Hexahydro-9-phenylbenzo[<i>f</i>]indene derivatives
Authors of publication	Hashizume, Daisuke; Takashima, Naoki; Oikawa, Takashi; Ishii, Hideki; Niwa, Haruki; Iwasaki, Fujiko
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	7
Pages of publication	827 - 829
a	9.0001 ± 0.0008 Å
b	19.287 ± 0.002 Å
c	8.9918 ± 0.0008 Å
α	96.654 ± 0.008°
β	101.494 ± 0.007°
γ	97.908 ± 0.008°
Cell volume	1498.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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