8-Hydroxy-6-methoxy-7-(3-methylbut-2-enyloxy)coumarin (capensine)
Mamadrakhimov, Azimjon; Mutalliyev, Luqmonjon; Abdullaev, Sirojiddin; Khodjaniyazov, Khamid; Izotova, Lidiya; Aisa, Haji Akber; IUCrData 6 (2021) x210451–; doi:10.1107/S241431462100451X

data_1562505
_publ_section_title
;
 8-Hydroxy-6-methoxy-7-(3-methylbut-2-enyloxy)coumarin (capensine)
;
_journal_coeditor_code           ZL4043
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x210451
_journal_paper_doi               10.1107/S241431462100451X
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C15 H16 O5'
_chemical_formula_moiety         'C15 H16 O5'
_chemical_formula_sum            'C15 H16 O5'
_chemical_formula_weight         276.28
_chemical_name_common
;
8-Hydroxy-6-methoxy-7-(3-methylbut-2-enyloxy)coumarin
;
_chemical_name_systematic
;
8-Hydroxy-6-methoxy-7-(3-methylbut-2-enyloxy)-2<i>H</i>-chromen-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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.030(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4373(2)
_cell_length_b                   9.20450(10)
_cell_length_c                   13.9862(2)
_cell_measurement_reflns_used    7342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9770
_cell_measurement_theta_min      4.1680
_cell_volume                     1364.89(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
XP (Siemens, 1994)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Ruby'
_diffrn_measurement_method       '/omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12421
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.989
_diffrn_reflns_theta_min         5.896
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.70736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.2588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                2658
_reflns_number_total             2826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4043sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1562505
_cod_database_fobs_code          1562505
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.849
_shelx_hkl_checksum              47980
_shelx_res_checksum              76753