(±)-1-Tetralone-3-carboxylic acid and (±)-1-tetralone-2-acetic acid: hydrogen bonding in two γ-keto acids
Barcon, Alan; Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.; Miller, Allan J.; Acta Crystallographica Section C 57 (2001) 325–328; doi:10.1107/S0108270100020783

data_2011797
_publ_section_title
;
 (+-)-1-Tetralone-3-carboxylic acid and (+-)-1-tetralone-2-acetic acid:
 hydrogen bonding in two \g-keto acids
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              325
_journal_page_last               328
_journal_paper_doi               10.1107/S0108270100020783
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C11 H10 O3'
_chemical_formula_sum            'C11 H10 O3'
_chemical_formula_weight         190.19
_chemical_melting_point          420
_chemical_name_common            '(+-)-1-tetralone-3-carboxylic acid'
_chemical_name_systematic
;
(+-)-4-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.339(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2645(7)
_cell_length_b                   5.4440(12)
_cell_length_c                   26.170(3)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      4.5
_cell_volume                     892.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    .047
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2499
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        'variation < 0.7'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .103
_exptl_absorpt_correction_T_max  .990
_exptl_absorpt_correction_T_min  .952
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             400
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .52
_exptl_crystal_size_min          .10
_refine_diff_density_max         .16
_refine_diff_density_min         -.12
_refine_ls_extinction_coef       .007(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          .076
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .02
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.2370P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .106
_reflns_number_gt                1118
_reflns_number_total             1582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1312.cif
_cod_data_source_block           I
_cod_original_cell_volume        892.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011797
_cod_database_fobs_code          2011797