Crystallography Open Database

Information card for entry 7216547

Preview

Coordinates	7216547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 Cl O3
Calculated formula	C22 H31 Cl O3
SMILES	ClC1=C(C[C@@H]2[C@H]3CC[C@@H]4C[C@H](OC(=O)C)CC[C@]4([C@@H]3CC[C@@]12C)C)C=O
Title of publication	Unusual hydrogen bond patterns contributing to supramolecular assembly: conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative
Authors of publication	Ruiz, Alberto; Pérez, Hiram; Morera-Boado, Cercis; Almagro, Luis; da Silva, Cecilia C. P.; Ellena, Javier; García de la Vega, José M.; Martínez-Álvarez, Roberto; Suárez, Margarita; Martín, Nazario
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	33
Pages of publication	7802
a	7.482 ± 0.0001 Å
b	22.751 ± 0.0003 Å
c	36.294 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6178.07 ± 0.14 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	0.0669
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216547.cif
121624	2014-08-08	cif/ Updating files of 7216547 Original log message: Adding full bibliography for 7216547.cif.	7216547.cif
116426	2014-06-11	cif/ Adding structures of 7216547 via cif-deposit CGI script.	7216547.cif