Dimethylammonium 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]acetate
Dong, Feng-Xia; Acta Crystallographica Section E 67 (2011) o1105–; doi:10.1107/S1600536811012761

data_2230089
_publ_section_title
;
 Dimethylammonium 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]acetate
;
_journal_coeditor_code           NG5144
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1105
_journal_paper_doi               10.1107/S1600536811012761
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C2 H8 N +, C11 H7 O5 -'
_chemical_formula_moiety         'C2 H8 N +, C11 H7 O5 -'
_chemical_formula_sum            'C13 H15 N O5'
_chemical_formula_weight         265.26
_chemical_name_systematic
;
Dimethylammonium 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]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'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                83.33(4)
_cell_angle_beta                 79.16(3)
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_cell_length_b                   8.146(7)
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_cell_measurement_reflns_used    4269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.08
_cell_volume                     634.1(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6310
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0824P)^2^+0.0078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                1878
_reflns_number_total             2881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5144.cif
_cod_data_source_block           I
_cod_database_code               2230089
_cod_database_fobs_code          2230089