Methyl (2<i>Z</i>)-2-bromomethyl-3-(2,4-dichlorophenyl)prop-2-enoate
Swaminathan, K.; Sethusankar, K.; Devaraj, Anthonisamy; Bakthadoss, Manickam; Acta Crystallographica Section E 69 (2013) o572–; doi:10.1107/S1600536813007368

data_2237658
_publ_section_title
;
 Methyl (2<i>Z</i>)-2-bromomethyl-3-(2,4-dichlorophenyl)prop-2-enoate
;
_journal_coeditor_code           LD2096
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o572
_journal_paper_doi               10.1107/S1600536813007368
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H9 Br Cl2 O2'
_chemical_formula_moiety         'C11 H9 Br Cl2 O2'
_chemical_formula_sum            'C11 H9 Br Cl2 O2'
_chemical_formula_weight         323.99
_chemical_name_systematic
;
Methyl (2<i>Z</i>)-2-bromomethyl-3-(2,4-dichlorophenyl)prop-2-enoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.374(2)
_cell_angle_beta                 86.599(2)
_cell_angle_gamma                73.528(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9174(3)
_cell_length_b                   8.8032(3)
_cell_length_c                   9.3585(3)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.22
_cell_volume                     612.67(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
and <i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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    0.0378
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16418
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.0238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2262
_reflns_number_total             3748
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2096.cif
_cod_data_source_block           I
_cod_database_code               2237658
_cod_database_fobs_code          2237658