Crystal structure of dimethomorph
Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho; Acta Crystallographica Section E 71 (2015) o654–; doi:10.1107/S2056989015014735

data_2241006
_publ_section_title
;
 Crystal structure of dimethomorph
;
_journal_coeditor_code           HG5456
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o654
_journal_paper_doi               10.1107/S2056989015014735
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H22 Cl N O4'
_chemical_formula_moiety         'C21 H22 Cl N O4'
_chemical_formula_sum            'C21 H22 Cl N O4'
_chemical_formula_weight         387.84
_chemical_name_common            dimethomorph
_chemical_name_systematic
(<i>E</i>)-3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.1674(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6238(2)
_cell_length_b                   13.2232(4)
_cell_length_c                   21.4810(7)
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.45
_cell_volume                     1866.77(10)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18090
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         1.812
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.6606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                3119
_reflns_number_total             4276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5456sup1.cf
_cod_data_source_block           I
_cod_database_code               2241006
_cod_database_fobs_code          2241006
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              61667
_shelx_res_checksum              65290