Dimethyl (7-hydroxy-4-methyl-2-oxo-2<i>H</i>-chromen-3-yl)phosphonate
Li, Yunfei; Xiao, Yongmei; Zhang, Xinchi; Yang, Liangru; Yuan, Jinwei; Mao, Pu; IUCrData 2 (2017) x171119–; doi:10.1107/S2414314617011191

data_1546772
_publ_section_title
;
 Dimethyl (7-hydroxy-4-methyl-2-oxo-2<i>H</i>-chromen-3-yl)phosphonate
;
_journal_coeditor_code           HB4160
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x171119
_journal_paper_doi               10.1107/S2414314617011191
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C12 H13 O6 P'
_chemical_formula_moiety         'C12 H13 O6 P'
_chemical_formula_sum            'C12 H13 O6 P'
_chemical_formula_weight         284.19
_chemical_name_systematic
;
Dimethyl (7-hydroxy-4-methyl-2-oxo-2<i>H</i>-chromen-3-yl)phosphonate
;
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.097(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9684(7)
_cell_length_b                   7.8695(6)
_cell_length_c                   16.6927(10)
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      3.82
_cell_volume                     1258.14(16)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5507
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0763P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                1364
_reflns_number_total             2572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4160sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1258.13(16)
_cod_database_code               1546772
_cod_database_fobs_code          1546772
_shelx_hkl_checksum              82408
_shelx_res_checksum              27064