Crystallography Open Database

Information card for entry 2019087

2019086 << 2019087 >> 2019088

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Coordinates	2019087.cif
Structure factors	2019087.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl (1<i>RS</i>,3<i>SR</i>,3a<i>RS</i>,6a<i>SR</i>)-5-(4-chlorophenyl)-1-methyl-3-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-4,6-dioxooctahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
Formula	C25 H23 Cl N4 O4
Calculated formula	C25 H23 Cl N4 O4
SMILES	[C@@]1(N[C@@H]([C@@H]2C(=O)N(C(=O)[C@H]12)c1ccc(Cl)cc1)c1c(nn(c1)c1ccccc1)C)(C(=O)OC)C.[C@]1(N[C@H]([C@H]2C(=O)N(C(=O)[C@@H]12)c1ccc(Cl)cc1)c1c(nn(c1)c1ccccc1)C)(C(=O)OC)C
Title of publication	Two methyl 3-(1<i>H</i>-pyrazol-4-yl)octahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylates form different hydrogen-bonded sheets
Authors of publication	Quiroga, Jairo; Gálvez, Jaime; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	8
Pages of publication	915 - 919
a	16.565 ± 0.003 Å
b	6.9529 ± 0.0005 Å
c	21.01 ± 0.004 Å
α	90°
β	110.465 ± 0.011°
γ	90°
Cell volume	2267.1 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1161
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
180859 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90.	2019087.cif 2019087.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019087.cif 2019087.hkl
89416	2013-10-25	cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr.	2019087.cif 2019087.hkl
89414	2013-10-24	cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures.	2019087.cif 2019087.hkl
88271	2013-09-04	cif/ Adding structures of 2019086, 2019087 via cif-deposit CGI script.	2019087.cif