Crystallography Open Database

Information card for entry 2241164

Preview

Structure parameters

Chemical name	7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10<i>a</i>-dodecahydro\ phenanthrene-1-carboxylic acid phenylamide
Formula	C26 H37 N O
Calculated formula	C26 H37 N O
SMILES	N(C(=O)[C@@]1(CCC[C@@]2(C3=C(C[C@@H](CC3)C(C)C)CC[C@@H]12)C)C)c1ccccc1
Title of publication	Crystal structure of 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10<i>a</i>-dodecahydrophenanthrene-1-carboxylic acid phenylamide
Authors of publication	Liu, Li; Yan, Xin-Yan; Rao, Xiao-Ping
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	10
Pages of publication	o801 - o802
a	26.223 ± 0.005 Å
b	5.923 ± 0.0012 Å
c	14.493 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2251 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1702
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1929
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
209312 (current)	2018-07-31	cif/2/ Updating space group information in entries 2017919, 2211194, 2219668, 2227269, 2241164.	2241164.cif 2241164.hkl
181912	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11.	2241164.cif 2241164.hkl
158432	2015-09-27	cif/ hkl/ Adding structures of 2241164 via cif-deposit CGI script.	2241164.cif 2241164.hkl