#------------------------------------------------------------------------------
#$Date: 2024-10-04 07:50:01 +0300 (Fri, 04 Oct 2024) $
#$Revision: 295037 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133830.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133830
loop_
_publ_author_name
'Gurram, Durga Prasad'
'Marri, Gangababu'
'Jothimani, Naveen'
'Chen, Yi-Ru'
'Lin, Wenwei'
_publ_section_title
;
 Diversity-oriented synthesis of chromone inden-1-one-fused
 cyclopentadienylides and C-acylated chromone adducts via
 allylic phosphorus ylides.
;
_journal_issue                   72
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9817
_journal_page_last               9820
_journal_paper_doi               10.1039/d4cc03210a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H14 O5'
_chemical_formula_sum            'C26 H14 O5'
_chemical_formula_weight         406.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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-97
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4485(7)
_cell_length_b                   6.3637(2)
_cell_length_c                   15.7718(5)
_cell_measurement_reflns_used    6122
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      2.171
_cell_volume                     1882.98(11)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19261
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.9602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.5852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                2669
_reflns_number_total             3344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cc03210a3.cif
_cod_data_source_block           d24490
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69230(9) 0.3438(3) 0.74980(11) 0.0295(4) Uani 1 1 d . . .
C2 C 0.72239(9) 0.4956(3) 0.82093(11) 0.0294(4) Uani 1 1 d . . .
C3 C 0.69200(10) 0.6770(3) 0.84314(12) 0.0361(4) Uani 1 1 d . . .
H3 H 0.6451 0.7178 0.8123 0.043 Uiso 1 1 calc R . .
C4 C 0.73204(11) 0.7971(3) 0.91158(13) 0.0428(5) Uani 1 1 d . . .
H4 H 0.7126 0.9234 0.9276 0.051 Uiso 1 1 calc R . .
C5 C 0.80043(12) 0.7355(3) 0.95730(13) 0.0444(5) Uani 1 1 d . . .
H5 H 0.8267 0.8202 1.0044 0.053 Uiso 1 1 calc R . .
C6 C 0.83101(10) 0.5545(3) 0.93593(12) 0.0380(5) Uani 1 1 d . . .
H6 H 0.8776 0.5127 0.9677 0.046 Uiso 1 1 calc R . .
C7 C 0.79144(9) 0.4353(3) 0.86632(11) 0.0300(4) Uani 1 1 d . . .
C8 C 0.81188(9) 0.2426(3) 0.82610(11) 0.0297(4) Uani 1 1 d . . .
C9 C 0.75127(9) 0.1941(3) 0.74754(11) 0.0283(4) Uani 1 1 d . . .
C10 C 0.75368(9) 0.0536(3) 0.68540(11) 0.0278(4) Uani 1 1 d . . .
C11 C 0.81967(9) -0.0795(3) 0.69027(11) 0.0319(4) Uani 1 1 d . . .
C12 C 0.88012(9) 0.0219(3) 0.66457(11) 0.0322(4) Uani 1 1 d . . .
C13 C 0.94136(10) -0.0967(3) 0.66924(13) 0.0430(5) Uani 1 1 d . . .
H13 H 0.9444 -0.2371 0.6904 0.052 Uiso 1 1 calc R . .
C14 C 0.99752(11) -0.0101(4) 0.64316(16) 0.0564(6) Uani 1 1 d . . .
H14 H 1.0391 -0.0915 0.6462 0.068 Uiso 1 1 calc R . .
C15 C 0.99378(11) 0.1939(4) 0.61264(16) 0.0544(6) Uani 1 1 d . . .
H15 H 1.0327 0.2530 0.5950 0.065 Uiso 1 1 calc R . .
C16 C 0.93349(11) 0.3116(4) 0.60782(15) 0.0483(5) Uani 1 1 d . . .
H16 H 0.9309 0.4518 0.5865 0.058 Uiso 1 1 calc R . .
C17 C 0.87670(10) 0.2273(3) 0.63372(13) 0.0387(5) Uani 1 1 d . . .
H17 H 0.8354 0.3098 0.6304 0.046 Uiso 1 1 calc R . .
C18 C 0.69401(9) 0.0203(3) 0.60554(11) 0.0273(4) Uani 1 1 d . . .
C19 C 0.66546(9) -0.1719(3) 0.58674(12) 0.0320(4) Uani 1 1 d . . .
H19 H 0.6861 -0.2841 0.6247 0.038 Uiso 1 1 calc R . .
C20 C 0.57777(9) -0.0553(3) 0.46372(11) 0.0288(4) Uani 1 1 d . . .
C21 C 0.51665(10) -0.1069(3) 0.39805(12) 0.0355(4) Uani 1 1 d . . .
H21 H 0.4991 -0.2469 0.3916 0.043 Uiso 1 1 calc R . .
C22 C 0.48244(10) 0.0501(3) 0.34289(12) 0.0389(5) Uani 1 1 d . . .
H22 H 0.4408 0.0180 0.2977 0.047 Uiso 1 1 calc R . .
C23 C 0.50803(10) 0.2551(3) 0.35235(13) 0.0415(5) Uani 1 1 d . . .
H23 H 0.4836 0.3623 0.3143 0.050 Uiso 1 1 calc R . .
C24 C 0.56879(10) 0.3021(3) 0.41696(12) 0.0371(5) Uani 1 1 d . . .
H24 H 0.5864 0.4420 0.4227 0.045 Uiso 1 1 calc R . .
C25 C 0.60498(9) 0.1468(3) 0.47429(11) 0.0287(4) Uani 1 1 d . . .
C26 C 0.66859(9) 0.1954(3) 0.54530(11) 0.0279(4) Uani 1 1 d . . .
O1 O 0.63147(7) 0.3430(2) 0.70319(9) 0.0430(4) Uani 1 1 d . . .
O2 O 0.86655(7) 0.1422(2) 0.85108(8) 0.0407(4) Uani 1 1 d . . .
O3 O 0.81819(8) -0.2649(2) 0.70802(10) 0.0464(4) Uani 1 1 d . . .
O4 O 0.60960(7) -0.21702(19) 0.51786(8) 0.0354(3) Uani 1 1 d . . .
O5 O 0.69827(7) 0.36744(19) 0.55277(8) 0.0382(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 126.02(16) . . ?
O1 C1 C9 127.66(16) . . ?
C2 C1 C9 106.32(14) . . ?
C3 C2 C7 121.08(16) . . ?
C3 C2 C1 128.83(16) . . ?
C7 C2 C1 110.08(15) . . ?
C4 C3 C2 117.95(18) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 120.87(19) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.59(18) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 117.71(18) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C2 120.79(18) . . ?
C6 C7 C8 129.42(17) . . ?
C2 C7 C8 109.74(15) . . ?
O2 C8 C7 127.42(16) . . ?
O2 C8 C9 126.15(17) . . ?
C7 C8 C9 106.43(14) . . ?
C10 C9 C1 128.14(15) . . ?
C10 C9 C8 124.87(16) . . ?
C1 C9 C8 106.80(14) . . ?
C9 C10 C18 123.12(15) . . ?
C9 C10 C11 121.80(15) . . ?
C18 C10 C11 115.05(14) . . ?
O3 C11 C12 123.54(17) . . ?
O3 C11 C10 118.75(17) . . ?
C12 C11 C10 117.45(15) . . ?
C17 C12 C13 119.25(18) . . ?
C17 C12 C11 122.33(16) . . ?
C13 C12 C11 118.38(18) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.99(18) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C26 120.05(15) . . ?
C19 C18 C10 120.10(15) . . ?
C26 C18 C10 119.79(15) . . ?
C18 C19 O4 124.70(16) . . ?
C18 C19 H19 117.6 . . ?
O4 C19 H19 117.6 . . ?
O4 C20 C25 121.69(15) . . ?
O4 C20 C21 116.14(16) . . ?
C25 C20 C21 122.18(17) . . ?
C22 C21 C20 118.29(17) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C21 C22 C23 120.92(17) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.83(18) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.89(18) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 117.89(16) . . ?
C20 C25 C26 120.44(16) . . ?
C24 C25 C26 121.64(16) . . ?
O5 C26 C18 123.12(15) . . ?
O5 C26 C25 122.78(16) . . ?
C18 C26 C25 114.09(15) . . ?
C19 O4 C20 118.40(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.217(2) . ?
C1 C2 1.479(2) . ?
C1 C9 1.499(2) . ?
C2 C3 1.383(3) . ?
C2 C7 1.399(2) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.482(3) . ?
C8 O2 1.214(2) . ?
C8 C9 1.500(2) . ?
C9 C10 1.336(2) . ?
C10 C18 1.486(2) . ?
C10 C11 1.522(2) . ?
C11 O3 1.215(2) . ?
C11 C12 1.488(3) . ?
C12 C17 1.390(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.344(2) . ?
C18 C26 1.463(2) . ?
C19 O4 1.349(2) . ?
C19 H19 0.9500 . ?
C20 O4 1.376(2) . ?
C20 C25 1.384(2) . ?
C20 C21 1.395(2) . ?
C21 C22 1.376(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.466(2) . ?
C26 O5 1.229(2) . ?
