Crystallography Open Database

Information card for entry 7225991

Preview

Coordinates	7225991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Br Ca0 F O2
Calculated formula	C27 H30 Br F O2
SMILES	O[C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2(C(=CC(=O)CC2)CC3)C)CC1)C)C#Cc1ccc(c(c1)F)Br
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	6.396 Å
b	16.289 Å
c	22.678 Å
α	90°
β	90°
γ	90°
Cell volume	2362.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.096
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
187039 (current)	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.	7225991.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.	7225991.cif