(<i>E</i>)-1,3-Dimethyl-5-<i>p</i>-tolyloxy-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-(6-chloropyridazin-3-yl)oxime
Fang-Zhong Hu; Yong-Qiang Chang; Yong-Quan Zhu; XiaO Miao Zou; Hua-Zheng Yang; Acta Crystallographica Section E 62 (2006) o3676–o3677; doi:10.1107/S160053680602993X

data_2210161
_publ_section_title
;(<i>E</i>)-1,3-Dimethyl-5-<i>p</i>-tolyloxy-1<i>H</i>-pyrazole-4-carbaldehyde
 <i>O</i>-(6-chloropyridazin-3-yl)oxime
;
_journal_coeditor_code           CI2132
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3676
_journal_page_last               o3677
_journal_paper_doi               10.1107/S160053680602993X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H18 Cl N5 O2'
_chemical_formula_moiety         'C18 H18 Cl N5 O2'
_chemical_formula_sum            'C18 H18 Cl N5 O2'
_chemical_formula_weight         371.82
_chemical_name_systematic
;
(E)-1,3-Dimethyl-5-p-tolyloxy-1H-pyrazole-4-carbaldehyde
O-(6-chloropyridazin-3-yl)oxime
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.866(3)
_cell_length_b                   10.499(2)
_cell_length_c                   24.121(5)
_cell_measurement_reflns_used    2639
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.76
_cell_measurement_theta_min      2.52
_cell_volume                     3764.8(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17909
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.9355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+6.5016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                1606
_reflns_number_total             3320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2132.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3764.7(12)
_cod_database_code               2210161
_cod_database_fobs_code          2210161