Methyl (<i>Z</i>)-2-chloro-3-(2-methoxycarbonylphenyl)prop-2-enoate
Fadgen, Casey J.; Groy, Thomas L.; Rose, Seth D.; Acta Crystallographica Section E 66 (2010) o376–; doi:10.1107/S160053681000084X

data_2225148
_publ_section_title
;
 Methyl (<i>Z</i>)-2-chloro-3-(2-methoxycarbonylphenyl)prop-2-enoate
;
_journal_coeditor_code           YA2113
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o376
_journal_paper_doi               10.1107/S160053681000084X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H11 Cl O4'
_chemical_formula_moiety         'C12 H11 Cl O4'
_chemical_formula_sum            'C12 H11 Cl O4'
_chemical_formula_weight         254.66
_chemical_name_systematic
;
Methyl (<i>Z</i>)-2-chloro-3-(2-methoxycarbonylphenyl)prop-2-enoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           '<i>APEX2</i> (Bruker, 2008)'
_cell_angle_alpha                90
_cell_angle_beta                 110.395(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.722(5)
_cell_length_b                   15.331(7)
_cell_length_c                   7.676(4)
_cell_measurement_reflns_used    536
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      2.4
_cell_volume                     1182.7(10)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>XSHELL</i> (Bruker, 2004)'
_computing_publication_material  '<i>APEX2</i> (Bruker, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9313
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.32
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.4245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                1559
_reflns_number_total             2110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2113.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225148
_cod_database_fobs_code          2225148