Microwave-Assisted Synthesis and Crystal Structure of 2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde
Doreswamy, Beeranahally H.; Basappa; Mahendra, Madegowda; Mantelingu, Kempegowda; Anandalwar, Sridhar M.; Prasad, Javaregowda S.; Rangappa, Kanchugarakoppal S.; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x31–x32; doi:10.2116/analscix.19.x31

data_1100665
_publ_section_title
;
 Microwave-Assisted Synthesis and Crystal Structure of
 2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x31
_journal_page_last               x32
_journal_paper_doi               10.2116/analscix.19.x31
_journal_volume                  19
_journal_year                    2003
_chemical_formula_iupac          2-Butyl-4-chloro-1H-imidazole-5-carboxaldehy
_chemical_formula_moiety         'C8 H11 Cl N2 O'
_chemical_formula_sum            'C8 H11 Cl N2 O'
_chemical_formula_weight         186.64
_chemical_name_common            imidazole
_chemical_name_systematic
;
 2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.94
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.251
_cell_length_b                   13.195(1)
_cell_length_c                   9.835(1)
_cell_volume                     920.62(12)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3617
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.369
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       '0.25 x 0.2 x 0.25 mm'
_exptl_crystal_F_000             392
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       0.13(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1537P)^2^+0.1028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                1552
_reflns_number_total             1977
_reflns_threshold_expression     I>2\s(I)
_cod_duplicate_entry             1100658
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100665