Crystallography Open Database

Information card for entry 2006628

2006627 << 2006628 >> 2006629

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Coordinates	2006628.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(3aα,10aα)11,11 Dibromo-6-methoxy-2,3,9,10-tetrahydro-1H,4H-3a,10a- methano[f]azulene'
Formula	C16 H16 Br2 O2
Calculated formula	C16 H16 Br2 O2
SMILES	C1CC[C@@]23Cc4cc(OC)ccc4C(=O)C[C@@]12C3(Br)Br.C1CC[C@]23Cc4cc(OC)ccc4C(=O)C[C@]12C3(Br)Br
Title of publication	A Benzannulated [5.3.1] Propellanone Related to the <i>ABC</i> Ring System of Taxol^TM^
Authors of publication	Mackay, Maureen F.; Banwell, Martin G.; Phyland, James R.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	1497 - 1499
a	9.411 ± 0.001 Å
b	10.427 ± 0.002 Å
c	7.93 ± 0.002 Å
α	104.99 ± 0.01°
β	103.74 ± 0.01°
γ	92.72 ± 0.01°
Cell volume	725.2 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections	0.137
Weighted residual factors for significantly intense reflections	0.1327
Goodness-of-fit parameter for all reflections	1.081
Goodness-of-fit parameter for significantly intense reflections	1.086
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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