(<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-2-cyano-1-(3-methyl-1-vinyl-1<i>H</i>-pyrazol-5-yl)vinyl 2,2-dimethylpropanoate
Yang, Guiqiu; Wang, Yang; Yu, Haibo; Acta Crystallographica Section E 68 (2012) o64–; doi:10.1107/S1600536811052007

data_2233160
_publ_section_title
;
 (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-2-cyano-1-(3-methyl-1-vinyl-1<i>H</i>-pyrazol-5-yl)vinyl
 2,2-dimethylpropanoate
;
_journal_coeditor_code           HB6506
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o64
_journal_paper_doi               10.1107/S1600536811052007
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H29 N3 O2'
_chemical_formula_moiety         'C24 H29 N3 O2'
_chemical_formula_sum            'C24 H29 N3 O2'
_chemical_formula_weight         391.50
_chemical_name_systematic
;
(<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-2-cyano-1-(3-methyl-1-vinyl-
1<i>H</i>-pyrazol-5-yl)vinyl 2,2-dimethylpropanoate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0056(16)
_cell_length_b                   19.283(3)
_cell_length_c                   20.183(3)
_cell_measurement_reflns_used    4156
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.64
_cell_volume                     4672.4(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22480
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.196
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+1.5443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                2871
_reflns_number_total             4118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6506.cif
_cod_data_source_block           I
_cod_original_cell_volume        4672.5(11)
_cod_database_code               2233160
_cod_database_fobs_code          2233160