Crystallography Open Database

Information card for entry 2008975

2008974 << 2008975 >> 2008976

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Coordinates	2008975.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl (2R,4aR,8aR)-2-(4-chlorobenzyl)-3-oxoperhydro-2-cyclohexanecarboxylate (II)
Formula	C19 H23 Cl O3
Calculated formula	C19 H23 Cl O3
SMILES	Clc1ccc(C[C@@]2(C[C@H]3CCCC[C@@H]3CC2=O)C(=O)OC)cc1.Clc1ccc(C[C@]2(C[C@@H]3CCCC[C@H]3CC2=O)C(=O)OC)cc1
Title of publication	Methyl 1-(4-chlorobenzyl)-2-oxocyclohexane-1-carboxylate and methyl (2<i>RS</i>,4a<i>RS</i>,8a<i>RS</i>)-2-(4-chlorobenzyl)-3-oxoperhydronaphthalene-2-carboxylate
Authors of publication	H. Surya Prakash Rao; S. Rajamathe; S. Shanmuga Sundara Raj; Kandasamy Chinnakali; Ibrahim Abdul Razak; Hoong-Kun Fun
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	9
Pages of publication	1519 - 1522
a	11.7762 ± 0.0003 Å
b	11.8495 ± 0.0004 Å
c	13.0464 ± 0.0004 Å
α	90°
β	102.905 ± 0.001°
γ	90°
Cell volume	1774.54 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.111
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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