Crystallography Open Database

Information card for entry 1546695

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Structure parameters

Chemical name	<i>N</i>-[(1a<i>R</i>,5a<i>R</i>,8<i>R</i>,9a<i>R</i>)-1,1-Dichloro-1a,5,5,7-tetramethyl-1a,2,3,4,5,5a,8,9-octahydro-1<i>H</i>-benzo[<i>a</i>]cyclopropa[<i>b</i>][7]annulen-8-yl]acetamide
Formula	C18 H27 Cl2 N O
Calculated formula	C18 H27 Cl2 N O
SMILES	CC1(C)[C@H]2C=C([C@H](NC(=O)C)C[C@@]32C(Cl)(Cl)[C@@]3(CCC1)C)C
Title of publication	<i>N</i>-[(1a<i>R</i>,5a<i>R</i>,8<i>R</i>,9a<i>R</i>)-1,1-Dichloro-1a,5,5,7-tetramethyl-1a,2,3,4,5,5a,8,9-octahydro-1<i>H</i>-benzo[<i>a</i>]cyclopropa[<i>b</i>][7]annulen-8-yl]acetamide
Authors of publication	Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Taourirte, Moha; Oukhrib, Abdelouahd; Berraho, Moha
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	4
Pages of publication	x170492
a	10.5372 ± 0.0004 Å
b	10.5372 ± 0.0004 Å
c	29.971 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	2881.92 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546695.cif 1546695.hkl
199289	2017-07-25	cif/ hkl/ Adding structures of 1546695 via cif-deposit CGI script.	1546695.cif 1546695.hkl