Crystallography Open Database

Information card for entry 7225990

Preview

Structure parameters

Formula	C27 H31 I O2
Calculated formula	C27 H31 I O2
SMILES	C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@]1(C#Cc1ccc(cc1)I)O)C
Title of publication	Designed synthesis of “L” shaped 17-halo-aryl-ethynyl steroids
Authors of publication	Ochoa, María Eugenia; Aguilar-Granda, Andrés; Ramirez-Montes, Pedro I.; Barba, Victor; López, Yliana; Santillan, Rosa; Farfán, Norberto
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	36
Pages of publication	6830
a	6.4755 ± 0.0002 Å
b	16.0635 ± 0.0003 Å
c	22.8738 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2379.31 ± 0.09 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	0.0503
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225990.cif
187039	2016-10-08	cif/ Updating files of 7225988, 7225989, 7225990, 7225991, 7225992, 7225993, 7225994, 7225995, 7225996, 7225997, 7225998 Original log message: Adding full bibliography for 7225988--7225998.cif.	7225990.cif
184567	2016-07-21	cif/ Adding structures of 7225988, 7225989, 7225990, 7225991, 7225992, 7225993, 7225994, 7225995, 7225996, 7225997, 7225998 via cif-deposit CGI script.	7225990.cif