Crystal structure of cyproconazole
Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho; Acta Crystallographica Section E 71 (2015) o1007–; doi:10.1107/S2056989015022665

data_2241369
_publ_section_title
;
 Crystal structure of cyproconazole
;
_journal_coeditor_code           HG5465
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1007
_journal_paper_doi               10.1107/S2056989015022665
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H18 Cl N3 O'
_chemical_formula_moiety         'C15 H18 Cl N3 O'
_chemical_formula_sum            'C15 H18 Cl N3 O'
_chemical_formula_weight         291.77
_chemical_name_systematic
2-(4-Chlorophenyl)-3-cyclopropyl-1-(1<i>H</i>-1,2,4-triazol-1-yl)butan-2-ol
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.965(6)
_cell_angle_beta                 108.254(5)
_cell_angle_gamma                99.533(5)
_cell_formula_units_Z            4
_cell_length_a                   9.7783(11)
_cell_length_b                   12.2150(13)
_cell_length_c                   14.5861(15)
_cell_measurement_reflns_used    6577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.23
_cell_volume                     1506.1(3)
_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 1.000
_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  0.0471
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24278
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.593
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                4637
_reflns_number_total             5902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5465sup1.cif
_cod_data_source_block           I
_cod_database_code               2241369
_cod_database_fobs_code          2241369
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              45616
_shelx_res_checksum              53344
_shelxl_version_number           2.013