Methyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
Zhang, Min; Lu, Ran-zhe; Han, Lu-na; Wei, Wen-bin; Wang, Hai-bo; Acta Crystallographica Section E 65 (2009) o942–; doi:10.1107/S1600536809011374

data_2221711
_publ_section_title
;
 Methyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
;
_journal_coeditor_code           HK2651
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o942
_journal_paper_doi               10.1107/S1600536809011374
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H16 Cl N O4'
_chemical_formula_moiety         'C12 H16 Cl N O4'
_chemical_formula_sum            'C12 H16 Cl N O4'
_chemical_formula_weight         273.71
_chemical_melting_point          377
_chemical_name_systematic
;
Methyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
;
_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                82.07(2)
_cell_angle_beta                 83.41(2)
_cell_angle_gamma                89.37(3)
_cell_formula_units_Z            4
_cell_length_a                   8.1080(16)
_cell_length_b                   9.818(2)
_cell_length_c                   17.739(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1389.3(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.9205
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
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_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0570
_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^)+(0.07P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1574
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_reflns_threshold_expression     I>2\s(I)
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