Crystallography Open Database

Information card for entry 2010237

2010236 << 2010237 >> 2010238

Preview

Coordinates	2010237.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N-Acetylandrost-4-ene-3-one[16,17-d]-3'-methylpyrazole
Formula	C23 H30 N2 O3
Calculated formula	C23 H30 N2 O2
SMILES	C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3Cc2c1c(C)nn2C(=O)C)C
Title of publication	<i>N</i>^1^-Acetyl-3'-methylandrosta-4,16-dieno[16,17-<i>d</i>]pyrazole-3-one
Authors of publication	Lindeman, Sergey V.; Yanovsky, Alexandr I.; Struchkov, Yurii T.; Huipe Nava, Ezequiel; Kamernitzky, Alexey V.; Skorova, Alina V.; Vesela, Irina V.
Journal of publication	Acta Crystallographica Section C
Year of publication	1994
Journal volume	50
Journal issue	12
Pages of publication	2054 - 2056
a	10.793 ± 0.002 Å
b	8.168 ± 0.002 Å
c	11.289 ± 0.002 Å
α	90°
β	91.3 ± 0.03°
γ	90°
Cell volume	995 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for all reflections	0.1284
Weighted residual factors for significantly intense reflections	0.127
Goodness-of-fit parameter for all reflections	1.053
Goodness-of-fit parameter for significantly intense reflections	1.053
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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