Crystallography Open Database

Information card for entry 2101209

Preview

Coordinates	2101209.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-acetyl-1,1,2,3,6-pentamethylindan
Formula	C16 H22 O
Calculated formula	C5.33333 H7.33333 O0.333333
SMILES	C1([C@@H]([C@H](c2cc(c(cc12)C)C(=O)C)C)C)(C)C.C1([C@H]([C@@H](c2cc(c(cc12)C)C(=O)C)C)C)(C)C
Title of publication	Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid
Authors of publication	De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk
Journal of publication	Acta Crystallographica Section B
Year of publication	1994
Journal volume	50
Journal issue	5
Pages of publication	607 - 616
a	7.476 ± 0.008 Å
b	13.093 ± 0.002 Å
c	14.492 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1418.5 ± 1.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P 21 c n
Hall space group symbol	P -2n 2a
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.071
Weighted residual factors for all reflections	0.089
Weighted residual factors for significantly intense reflections	0.089
Goodness-of-fit parameter for all reflections	0.198
Goodness-of-fit parameter for significantly intense reflections	0.198
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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