Crystal structure of oxadiargyl
Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho; Acta Crystallographica Section E 71 (2015) o494–; doi:10.1107/S2056989015011524

data_2240856
_publ_section_title
;
 Crystal structure of oxadiargyl
;
_journal_coeditor_code           SJ5464
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o494
_journal_paper_doi               10.1107/S2056989015011524
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H14 Cl2 N2 O3'
_chemical_formula_moiety         'C15 H14 Cl2 N2 O3'
_chemical_formula_sum            'C15 H14 Cl2 N2 O3'
_chemical_formula_weight         341.18
_chemical_name_systematic
5-<i>tert</i>-Butyl-3-[2,4-dichloro-5-(prop-2-ynyloxy)phenyl]-1,3,4-oxadiazol-2(3<i>H</i>)-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'
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_cell_angle_beta                 107.5590(10)
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_cell_length_a                   12.9132(6)
_cell_length_b                   15.3893(7)
_cell_length_c                   8.4792(4)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.65
_cell_volume                     1606.52(13)
_computing_cell_refinement
;
SAINT (Bruker 2009)
;
_computing_data_collection
;
APEX2 (Bruker 2009)
;
_computing_data_reduction
;
SAINT (Bruker 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL  (Sheldrick 2008)
;
_computing_structure_refinement
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SHELXL2013 (Sheldrick, 2015)
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_computing_structure_solution
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SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0298
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.118
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
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_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0373P)^2^+0.7866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                3126
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2240856
_cod_database_fobs_code          2240856
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              12546
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