2-Methoxy-4-(prop-2-en-1-yl)phenyl 2,4-dichlorobenzoate
Pichika, Mallikarjuna Rao; Kang, Yew Beng; Ng, Seik Weng; Acta Crystallographica Section E 69 (2013) o1089–; doi:10.1107/S1600536813015675

data_2238134
_publ_section_title
;
 2-Methoxy-4-(prop-2-en-1-yl)phenyl 2,4-dichlorobenzoate
;
_journal_coeditor_code           BT6913
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1089
_journal_paper_doi               10.1107/S1600536813015675
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H14 Cl2 O3'
_chemical_formula_moiety         'C17 H14 Cl2 O3'
_chemical_formula_sum            'C17 H14 Cl2 O3'
_chemical_formula_weight         337.18
_chemical_name_systematic
;
2-Methoxy-4-(prop-2-en-1-yl)phenyl 2,4-dichlorobenzoate
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 94.502(9)
_cell_angle_gamma                104.145(10)
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_cell_measurement_reflns_used    1164
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_cell_measurement_theta_min      2.9672
_cell_volume                     769.29(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
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_diffrn_standards_interval_count 0
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_exptl_absorpt_correction_T_min  0.8465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_diff_density_min         -0.644
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_refine_ls_number_reflns         2703
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_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1481P)^2^+0.2039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1818
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6913.cif
_cod_data_source_block           I
_cod_original_cell_volume        769.29(16)
_cod_database_code               2238134
_cod_database_fobs_code          2238134