Synthesis and crystal structure of (±)-Goniotamirenone C
Meesakul, Pornphimol; Richardson, Christopher; Laphookhieo, Surat; Pyne, Stephen G.; Acta Crystallographica Section E 76 (2020) 1728–1731; doi:10.1107/S2056989020013298

data_2243621
_publ_section_title
;
 Synthesis and crystal structure of (+-)-Goniotamirenone C
;
_journal_coeditor_code           VM2241
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1728
_journal_page_last               1731
_journal_paper_doi               10.1107/S2056989020013298
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C13 H11 Cl O3'
_chemical_formula_moiety         'C13 H11 Cl O3'
_chemical_formula_sum            'C13 H11 Cl O3'
_chemical_formula_weight         250.67
_chemical_melting_point_gt       394
_chemical_melting_point_lt       396
_chemical_name_common            'Goniotamirenone C'
_chemical_name_systematic
;
6-(2-Chloro-1-hydroxy-2-phenylethyl)-2<i>H</i>-pyran-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.393(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.79348(19)
_cell_length_b                   27.8665(5)
_cell_length_c                   10.2288(3)
_cell_measurement_reflns_used    21920
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.3730
_cell_measurement_theta_min      2.2690
_cell_volume                     2317.49(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_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
;
ShelXL (Sheldrick, 2015a)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'HyPix Bantam HPC 3000'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            53946
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.274
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0419P)^2^+1.0958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                4902
_reflns_number_total             5716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2241sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2317.49(10)
_cod_database_code               2243621
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              88160
_shelx_res_checksum              5686