Crystallography Open Database

Information card for entry 2021114

2021113 << 2021114 >> 2021115

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Structure parameters

Chemical name	3,7α-Dihydroxyestra-1,3,5(10)-trien-17-one monohydrate
Formula	C18 H24 O4
Calculated formula	C18 H24 O4
SMILES	Oc1ccc2c(c1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C.O
Title of publication	Biotransformation, spectroscopic investigation, crystal structure and electrostatic properties of 3,7α-dihydroxyestra-1,3,5(10)-trien-17-one monohydrate studied using transferred electron-density parameters
Authors of publication	Shahid, Ammara; Aziz, Ambreen; Noureen, Sajida; Ahmed, Maqsood; Yousuf, Sammer; Choudhary, Muhammad Iqbal
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	5
Pages of publication	534 - 541
a	6.143 ± 0.003 Å
b	8.4833 ± 0.0017 Å
c	14.767 ± 0.003 Å
α	90°
β	91.94 ± 0.02°
γ	90°
Cell volume	769.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0464
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.699
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021114.cif
207541	2018-04-30	cif/ hkl/ Adding structures of 2021113, 2021114, 2021115 via cif-deposit CGI script.	2021114.cif