Crystallography Open Database

Information card for entry 2237351

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Structure parameters

Chemical name	<i>rac</i>-1-[6-Hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-4,5,6,7- tetrahydro-2<i>H</i>-indazol-5-yl]ethanone
Formula	C18 H22 N2 O3
Calculated formula	C18 H22 N2 O3
SMILES	O[C@]1(Cc2n[nH]c(c2[C@@H]([C@H]1C(=O)C)c1ccc(OC)cc1)C)C.O[C@@]1(Cc2n[nH]c(c2[C@H]([C@@H]1C(=O)C)c1ccc(OC)cc1)C)C
Title of publication	<i>rac</i>-1-[6-Hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-4,5,6,7-tetrahydro-2<i>H</i>-indazol-5-yl]ethanone
Authors of publication	Potekhin, Konstantin A.; Askerov, Rizvan K.; Hajiyeva, Kushvar E.; Gadirova, Narmina A.; Nazarov, Shahkaram I.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	2
Pages of publication	o243
a	18.3693 ± 0.0014 Å
b	5.6971 ± 0.0004 Å
c	16.3049 ± 0.0012 Å
α	90°
β	109.526 ± 0.001°
γ	90°
Cell volume	1608.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2237351.cif 2237351.hkl
181295	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/73.	2237351.cif 2237351.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237351.cif 2237351.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2237351.cif 2237351.hkl
75609	2013-03-10	hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files.	2237351.cif 2237351.hkl
75366	2013-03-09	cif/ Adding structures of 2237351 via cif-deposit CGI script.	2237351.cif