Crystallography Open Database

Information card for entry 1547203

Preview

Coordinates	1547203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 O4
Calculated formula	C21 H31 O3.75
SMILES	OCC1=C[C@@]2(C(=CC1=O)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@]2(O)C)C)C.O
Title of publication	Synthesis of some potent immunomodulatory and anti-inflammatory metabolites by fungal transformation of anabolic steroid oxymetholone
Authors of publication	Naik Tameen Khan; Marium Bibi; Sammer Yousuf; Izhar Husain Qureshi; Atta-ur-Rahman; Abdullah Mohammad Al-Majid; Muhammad Ahmed Mesaik; Ahmed Shukralla Khalid; Samina A Sattar; Atia-tul-Wahab; M Iqbal Choudhary
Journal of publication	Chemistry Central Journal
Year of publication	2012
Journal volume	6
Pages of publication	153
a	7.7609 ± 0.0005 Å
b	13.2141 ± 0.0008 Å
c	18.6769 ± 0.0011 Å
α	90°
β	92.246 ± 0.001°
γ	90°
Cell volume	1913.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216710 (current)	2019-07-03	Fixing Z values and formulae	1547203.cif
200968	2017-09-18	cif/ Adding structures of 1547203 via cif-deposit CGI script.	1547203.cif