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#$Date: 2023-04-07 10:55:50 +0300 (Fri, 07 Apr 2023) $
#$Revision: 282512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107068.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_8107068
loop_
_publ_author_name
'Fan-Xin, Zeng'
'Xu-Liang, Nie'
'Xin-Chen, Shang-guan'
'Zhong-Ping, Yin'
'Da-Yong, Peng'
_publ_section_title
;
 Crystal structure of 3-methyl-2H-chromen-2-one, C10H8O2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              975
_journal_page_last               976
_journal_paper_doi               10.1515/ncrs-2016-0028
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C10 H8 O2'
_chemical_formula_sum            'C10 H8 O2'
_chemical_formula_weight         160.16
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.058(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.524(3)
_cell_length_b                   17.561(9)
_cell_length_c                   6.989(4)
_cell_measurement_reflns_used    1072
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.32
_cell_volume                     788.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5958
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0418
_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+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                856
_reflns_number_total             1469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0028_suppl.cif
_cod_data_source_block           l952_0m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               8107068
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
O1 O -0.03429(17) 0.22639(7) 0.28174(17) 0.0547(4) Uani 1 1 d . . .
O2 O -0.1471(2) 0.10841(8) 0.2683(2) 0.0758(5) Uani 1 1 d . . .
C10 C 0.2516(3) 0.04029(11) 0.3311(3) 0.0669(6) Uani 1 1 d . . .
H10A H 0.3981 0.0299 0.3469 0.100 Uiso 1 1 calc R . .
H10B H 0.1825 0.0193 0.2101 0.100 Uiso 1 1 calc R . .
H10C H 0.1963 0.0176 0.4362 0.100 Uiso 1 1 calc R . .
C8 C 0.2175(3) 0.12382(10) 0.3314(2) 0.0465(5) Uani 1 1 d . . .
C9 C 0.0031(3) 0.14962(11) 0.2932(2) 0.0512(5) Uani 1 1 d . . .
C7 C 0.3705(3) 0.17564(11) 0.3627(2) 0.0500(5) Uani 1 1 d . . .
H7 H 0.5079 0.1590 0.3881 0.060 Uiso 1 1 calc R . .
C6 C 0.3300(3) 0.25549(10) 0.3584(2) 0.0452(4) Uani 1 1 d . . .
C1 C 0.1255(3) 0.27903(10) 0.3142(2) 0.0451(5) Uani 1 1 d . . .
C2 C 0.0704(3) 0.35431(11) 0.2989(3) 0.0576(5) Uani 1 1 d . . .
H2 H -0.0687 0.3685 0.2664 0.069 Uiso 1 1 calc R . .
C3 C 0.2248(4) 0.40857(12) 0.3327(3) 0.0642(6) Uani 1 1 d . . .
H3 H 0.1903 0.4600 0.3221 0.077 Uiso 1 1 calc R . .
C4 C 0.4304(4) 0.38692(13) 0.3820(3) 0.0668(6) Uani 1 1 d . . .
H4 H 0.5340 0.4238 0.4071 0.080 Uiso 1 1 calc R . .
C5 C 0.4824(3) 0.31146(12) 0.3943(2) 0.0593(5) Uani 1 1 d . . .
H5 H 0.6215 0.2974 0.4272 0.071 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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
C9 O1 C1 121.79(14) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C8 C9 119.01(17) . .
C7 C8 C10 124.32(18) . .
C9 C8 C10 116.66(17) . .
O2 C9 O1 116.72(16) . .
O2 C9 C8 124.94(18) . .
O1 C9 C8 118.33(16) . .
C8 C7 C6 122.28(17) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C1 C6 C5 117.52(18) . .
C1 C6 C7 117.90(16) . .
C5 C6 C7 124.58(17) . .
C2 C1 C6 122.51(17) . .
C2 C1 O1 116.90(16) . .
C6 C1 O1 120.59(16) . .
C1 C2 C3 118.71(19) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C2 C3 C4 120.2(2) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.20(19) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.83(19) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C9 1.370(2) .
O1 C1 1.382(2) .
O2 C9 1.206(2) .
C10 C8 1.484(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C8 C7 1.340(2) .
C8 C9 1.450(2) .
C7 C6 1.426(3) .
C7 H7 0.9300 .
C6 C1 1.379(2) .
C6 C5 1.389(2) .
C1 C2 1.369(2) .
C2 C3 1.377(3) .
C2 H2 0.9300 .
C3 C4 1.379(3) .
C3 H3 0.9300 .
C4 C5 1.367(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
