Ethyl 2-(3-amino-4-hydroxyphenyl)acetate
Zhang, Fang; Liang, Wen-De; Li, Gong-Xing; Jiang, Wang; Xiao, Zhu-Ping; Acta Crystallographica Section E 66 (2010) o3069–; doi:10.1107/S1600536810044399

data_2228517
_publ_section_title
;
 Ethyl 2-(3-amino-4-hydroxyphenyl)acetate
;
_journal_coeditor_code           PV2339
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3069
_journal_paper_doi               10.1107/S1600536810044399
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H13 N O3'
_chemical_formula_moiety         'C10 H13 N O3'
_chemical_formula_sum            'C10 H13 N O3'
_chemical_formula_weight         195.21
_chemical_name_systematic
;
Ethyl 2-(3-amino-4-hydroxyphenyl)acetate
;
_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                98.23(3)
_cell_angle_beta                 104.96(3)
_cell_angle_gamma                90.41(3)
_cell_formula_units_Z            4
_cell_length_a                   8.5940(17)
_cell_length_b                   10.142(2)
_cell_length_c                   12.043(2)
_cell_measurement_reflns_used    2097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.35
_cell_volume                     1002.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0302
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3857
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
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_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0786
_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^)+(0.0847P)^2^+0.7608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2132
_reflns_number_gt                2121
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2339.cif
_cod_data_source_block           I
_cod_original_cell_volume        1002.6(3)
_cod_database_code               2228517
_cod_database_fobs_code          2228517