Crystallography Open Database

Information card for entry 2239093

Preview

Coordinates	2239093.cif
Structure factors	2239093.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	10-(4-Chlorophenyl)-14a-hydroxy-12-methyl-8,9,9a,10,12,13,14,14a-octahydro-5<i>H</i>-10a,14-methanoindeno[2',1':4,5]azepino[3,4-<i>b</i>]pyrrolizine-5,15(7<i>H</i>,11<i>H</i>)-dione
Formula	C26 H25 Cl N2 O3
Calculated formula	C26 H25 Cl N2 O3
SMILES	CN1C[C@H]2C(=O)[C@]3(C1)[C@H]([C@@H]1CCCN1[C@@]13[C@]2(c2c(C1=O)cccc2)O)c1ccc(cc1)Cl.CN1C[C@@H]2C(=O)[C@@]3(C1)[C@@H]([C@H]1CCCN1[C@]13[C@@]2(c2c(C1=O)cccc2)O)c1ccc(cc1)Cl
Title of publication	10-(4-Chlorophenyl)-14a-hydroxy-12-methyl-8,9,9a,10,12,13,14,14a-octahydro-5<i>H</i>-10a,14-methanoindeno[2',1':4,5]azepino[3,4-<i>b</i>]pyrrolizine-5,15(7<i>H</i>,11<i>H</i>)-dione
Authors of publication	Nagalakshmi, R.A.; Suresh, J.; Malathi, K.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	o97 - o98
a	13.5839 ± 0.0004 Å
b	11.3764 ± 0.0004 Å
c	28.5382 ± 0.0009 Å
α	90°
β	95.12 ± 0.002°
γ	90°
Cell volume	4392.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.077
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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