Crystal structure of 1-(2,4-dinitrophenyl)-3-methyl-1H-cycloheptapyrazol-6-one, C 15 H 10 N 4 O 5

Crystal structure of 1-(2,4-dinitrophenyl)-3-methyl-1H-cycloheptapyrazol-6-one, C 15 H 10 N 4 O 5 Zeitschrift für Kristallographie 208, 164- 166 (1993) © by R. Oldenbourg Verlag, München 1993 0044-2968/93 $3.00 + 0.00 Crystal structure of l-(2,4-dinitrophenyl)-3methyl-lH-cycloheptapyrazol-6-one, C15H10N4O5 R. Boese and D. Bläser Institut für Anorganische Chemie der Universität-GH Essen, Universitätsstr. 3-5, D-45141 Essen, Germany and D. Oster and H. Weber Institut für Pharmazeutische Chemie, Universitätsstr. 1, D-40225 Düsseldorf, Germany (Received May 24, 1993) Source of material: Oxidative rearrangement of l-(2,4-dinitrophenyl)-3-methyl-l,2-diaza[4,5]deca-2,6,9-triene-8-one in sodiumalkylic dioxane solution (see réf. 1.). TricUnicPl (No. 2), a 7.719(3) À, b 9.118(4) Â, c 11.113(6) À, 2, R 0.044. ß 69.88(4)°, y 76.14(3)°, V 707.6 Â\ = = = =78.76(4)°, l-(2,4-Dinitrophenyl)-3-methyl-lH-cycloheptapyrazol-6-one Table 1. Parameters used for the X-ray data collection Diffractometer Siemens-Nicolet Mo Ka radiation type: Wave length: Criterion for unobserved reflections: Number of refined Fo<4o(F,,) (0.7107 Â) size 0.38 Crystal parameters: Scan mode: characteristics: mm Wyckoff cm Temperature of measurement: µ: Structure solution program used: Number of unique reflections: 55° SHELXTL-plus Table 2. Final atomic coordinates and displacement parameters (in Atom A2) U|j -0.0135(6) -0.0156(6) -0.0195(7) 0.0010(8) IWUM 0.2796( 1 Ua 0.0334(7) 0.0342(7) 0.0550(9) 0.0427(8) 0.0671(9) 0.070(1) 0.077(1) 0.069(1) 0.116(2) 0.0380(9) 0.0427(9) 0.0412(8) 0.0342(7) 0.0362(8) 0.0354(8) UM 0.0327(7) 0.0446(8) 0.0378(7) 0.0435(8) 0.0538(8) 0.118(1) 0.083(1) 0.072(1) 0.062(1) 0.0455(9) 0.0346(8) http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Zeitschrift für Kristallographie - Crystalline Materials de Gruyter

Crystal structure of 1-(2,4-dinitrophenyl)-3-methyl-1H-cycloheptapyrazol-6-one, C 15 H 10 N 4 O 5

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Publisher
de Gruyter
Copyright
Copyright © 1993 by the
ISSN
2194-4946
eISSN
2196-7105
DOI
10.1524/zkri.1993.208.Part-1.164
Publisher site
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Abstract

Zeitschrift für Kristallographie 208, 164- 166 (1993) © by R. Oldenbourg Verlag, München 1993 0044-2968/93 $3.00 + 0.00 Crystal structure of l-(2,4-dinitrophenyl)-3methyl-lH-cycloheptapyrazol-6-one, C15H10N4O5 R. Boese and D. Bläser Institut für Anorganische Chemie der Universität-GH Essen, Universitätsstr. 3-5, D-45141 Essen, Germany and D. Oster and H. Weber Institut für Pharmazeutische Chemie, Universitätsstr. 1, D-40225 Düsseldorf, Germany (Received May 24, 1993) Source of material: Oxidative rearrangement of l-(2,4-dinitrophenyl)-3-methyl-l,2-diaza[4,5]deca-2,6,9-triene-8-one in sodiumalkylic dioxane solution (see réf. 1.). TricUnicPl (No. 2), a 7.719(3) À, b 9.118(4) Â, c 11.113(6) À, 2, R 0.044. ß 69.88(4)°, y 76.14(3)°, V 707.6 Â\ = = = =78.76(4)°, l-(2,4-Dinitrophenyl)-3-methyl-lH-cycloheptapyrazol-6-one Table 1. Parameters used for the X-ray data collection Diffractometer Siemens-Nicolet Mo Ka radiation type: Wave length: Criterion for unobserved reflections: Number of refined Fo<4o(F,,) (0.7107 Â) size 0.38 Crystal parameters: Scan mode: characteristics: mm Wyckoff cm Temperature of measurement: µ: Structure solution program used: Number of unique reflections: 55° SHELXTL-plus Table 2. Final atomic coordinates and displacement parameters (in Atom A2) U|j -0.0135(6) -0.0156(6) -0.0195(7) 0.0010(8) IWUM 0.2796( 1 Ua 0.0334(7) 0.0342(7) 0.0550(9) 0.0427(8) 0.0671(9) 0.070(1) 0.077(1) 0.069(1) 0.116(2) 0.0380(9) 0.0427(9) 0.0412(8) 0.0342(7) 0.0362(8) 0.0354(8) UM 0.0327(7) 0.0446(8) 0.0378(7) 0.0435(8) 0.0538(8) 0.118(1) 0.083(1) 0.072(1) 0.062(1) 0.0455(9) 0.0346(8)

Journal

Zeitschrift für Kristallographie - Crystalline Materialsde Gruyter

Published: Jan 1, 1993

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