Crystallography Open Database

Information card for entry 8107416

Preview

Coordinates	8107416.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-nitroestrone
Chemical name	3-hydroxy-2-nitroestra-1,3,5(10)-trien-17-one
Formula	C18 H21 N O4
Calculated formula	C18 H21 N O4
SMILES	Oc1c(N(=O)=O)cc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Title of publication	The crystal structure of 3-hydroxy-2-nitroestra-1,3,5(10)-trien-17-one, C18H21NO4
Authors of publication	Raičević, Vidak; Radnović, Nikola D.; Rodić, Marko V.; Radulović, Niko S.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	277 - 280
a	10.6891 ± 0.0002 Å
b	11.8375 ± 0.0002 Å
c	25.441 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3219.11 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284525 (current)	2023-06-23	cif/ Adding structures of 8107416 via cif-deposit CGI script.	8107416.cif