Crystal structure of mandipropamid
Park, Hyunjin; Kim, Jineun; Kang, Gihaeng; Kim, Tae Ho; Acta Crystallographica Section E 71 (2015) o727–o728; doi:10.1107/S2056989015016643

data_2241144
_publ_section_title
;
 Crystal structure of mandipropamid
;
_journal_coeditor_code           TK5382
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o727
_journal_page_last               o728
_journal_paper_doi               10.1107/S2056989015016643
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H22 Cl N O4'
_chemical_formula_moiety         'C23 H22 Cl N O4'
_chemical_formula_sum            'C23 H22 Cl N O4'
_chemical_formula_weight         411.86
_chemical_name_common            mandipropamid
_chemical_name_systematic
(<i>RS</i>)-2-(4-Chlorophenyl)-<i>N</i>-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-ynyloxy)acetamide
_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                 91.013(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3733(17)
_cell_length_b                   9.4740(6)
_cell_length_c                   8.4882(5)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.32
_cell_volume                     2120.5(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0386
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36727
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+1.6770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                3686
_reflns_number_total             4885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5382sup1.cif
_cod_data_source_block           I
_cod_database_code               2241144
_cod_database_fobs_code          2241144
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              70916
_shelx_res_checksum              30959
_shelxl_version_number           2.013