3-Hydroxy-3-methylisochroman-1-one–2-(carboxymethyl)benzoic acid (1/1)
Abou, Akoun; Akonan, Ludovic; Koblavi-Mansilla, Frédérica; N'gouan, Aka Joseph; Kambo, Konan René; IUCrData 3 (2018) x181653–; doi:10.1107/S241431461801653X

data_1550274
_publ_section_title
;
 3-Hydroxy-3-methylisochroman-1-one--2-(carboxymethyl)benzoic acid (1/1)
;
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x181653
_journal_paper_doi               10.1107/S241431461801653X
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C10 H10 O3, C9 H8 O4'
_chemical_formula_moiety         'C10 H10 O3, C9 H8 O4'
_chemical_formula_sum            'C19 H18 O7'
_chemical_formula_weight         358.33
_chemical_melting_point_gt       435
_chemical_melting_point_lt       436
_chemical_name_systematic
;
3-Hydroxy-3-methylisochroman-1-one--2-(carboxymethyl)benzoic acid (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.1160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1143(4)
_cell_length_b                   9.81340(10)
_cell_length_c                   14.2602(2)
_cell_measurement_reflns_used    16894
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.964
_cell_volume                     1688.53(6)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), publCIF (Westrip, 2010) and
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.051
_diffrn_reflns_theta_min         2.964
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       Prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.4813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3717
_reflns_number_total             4368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4196sup1.cif
_cod_data_source_block           I
_cod_database_code               1550274
_cod_database_fobs_code          1550274
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              75614
_shelx_res_checksum              42280