(<i>E</i>)-5-(3,5-Dimethylphenoxy)-1,3-dimethyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-(2-chloropyrimidin-4-yl)oxime
Xiao-Mao Zou; Da-yong Lin; Jiang Pei; Chao-Qiang Wang; Hua-Zheng Yang; Acta Crystallographica Section E 62 (2006) o2471–o2472; doi:10.1107/S1600536806018629

data_2209163
_publ_section_title
;(<i>E</i>)-5-(3,5-Dimethylphenoxy)-1,3-dimethyl-1<i>H</i>-pyrazole-4-carbaldehyde
 <i>O</i>-(2-chloropyrimidin-4-yl)oxime
;
_journal_coeditor_code           FL2024
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2471
_journal_page_last               o2472
_journal_paper_doi               10.1107/S1600536806018629
_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)-5-(3,5-Dimethylphenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
O-(2-chloropyrimidin-4-yl)oxime
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.150(10)
_cell_angle_beta                 90.342(3)
_cell_angle_gamma                118.958(3)
_cell_formula_units_Z            4
_cell_length_a                   8.217(2)
_cell_length_b                   8.4391(15)
_cell_length_c                   30.674(5)
_cell_measurement_reflns_used    2954
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.66
_cell_volume                     1857.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker,1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9445
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.67
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9558
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.409
_refine_ls_extinction_coef       0.0153(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                4096
_reflns_number_total             6481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2209163
_cod_database_fobs_code          2209163