#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:18:23 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157905.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_7157905
loop_
_publ_author_name
'Sahu, Archana K.'
'Unnava, Ramanjaneyulu'
'Behera, Bipin K.'
'Saikia, Anil K.'
_publ_section_title
;
 Synthesis of dibenzocyclohepta[1,2-a]naphthalene derivatives from
 phenylacetaldehyde and alkynyl benzyl alcohols via sequential
 electrophilic addition and double Friedel-Crafts reactions.
;
_journal_issue                   11
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2430
_journal_page_last               2435
_journal_paper_doi               10.1039/d1ob00057h
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C23 H16'
_chemical_formula_weight         292.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-13 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                107.954(7)
_cell_angle_beta                 100.920(7)
_cell_angle_gamma                104.829(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7105(6)
_cell_length_b                   9.7870(7)
_cell_length_c                   10.2324(12)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.52
_cell_volume                     767.28(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8219
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0606
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                1411
_reflns_number_total             2659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob00057h3.cif
_cod_data_source_block           arc-hph-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7157905--7157906.cif.
;
_cod_original_cell_volume        767.28(12)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7157905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.2523(3) 0.5782(3) 0.8354(3) 0.0498(8) Uani 1 1 d . . .
C2 C 0.2470(3) 0.4511(3) 0.8691(3) 0.0512(8) Uani 1 1 d . . .
C3 C 0.2666(4) 0.3120(3) 0.7733(3) 0.0532(8) Uani 1 1 d . . .
C4 C 0.2969(4) 0.5896(3) 0.7049(3) 0.0504(8) Uani 1 1 d . . .
C5 C 0.2227(3) 0.7038(3) 0.9317(3) 0.0529(8) Uani 1 1 d . . .
C6 C 0.1978(4) 0.7001(4) 1.0637(3) 0.0574(8) Uani 1 1 d . . .
C7 C 0.1829(3) 0.2476(3) 0.6256(3) 0.0538(8) Uani 1 1 d . . .
C8 C 0.4252(4) 0.7151(3) 0.7162(3) 0.0561(8) Uani 1 1 d . . .
H8 H 0.4824 0.7919 0.8059 0.067 Uiso 1 1 calc R . .
C9 C 0.2217(4) 0.4502(4) 1.0020(3) 0.0611(9) Uani 1 1 d . . .
H9 H 0.2205 0.3654 1.0254 0.073 Uiso 1 1 calc R . .
C10 C 0.2122(4) 0.4751(3) 0.5700(3) 0.0520(8) Uani 1 1 d . . .
C11 C 0.2122(4) 0.8323(4) 0.8994(3) 0.0623(9) Uani 1 1 d . . .
H11 H 0.2246 0.8362 0.8122 0.075 Uiso 1 1 calc R . .
C12 C 0.0885(4) 0.3309(3) 0.5603(3) 0.0583(8) Uani 1 1 d . . .
H12A H 0.0272 0.2680 0.4607 0.070 Uiso 1 1 calc R . .
H12B H 0.0102 0.3548 0.6119 0.070 Uiso 1 1 calc R . .
C13 C 0.1994(4) 0.5715(4) 1.0955(3) 0.0645(9) Uani 1 1 d . . .
H13 H 0.1848 0.5687 1.1825 0.077 Uiso 1 1 calc R . .
C14 C 0.1975(4) 0.1135(4) 0.5423(4) 0.0640(9) Uani 1 1 d . . .
H14 H 0.1410 0.0698 0.4447 0.077 Uiso 1 1 calc R . .
C15 C 0.3645(4) 0.2396(4) 0.8297(3) 0.0624(9) Uani 1 1 d . . .
H15 H 0.4205 0.2810 0.9273 0.075 Uiso 1 1 calc R . .
C16 C 0.1695(4) 0.8246(4) 1.1572(3) 0.0696(10) Uani 1 1 d . . .
H16 H 0.1545 0.8228 1.2444 0.083 Uiso 1 1 calc R . .
C17 C 0.1842(4) 0.9512(4) 0.9933(4) 0.0722(10) Uani 1 1 d . . .
H17 H 0.1788 1.0349 0.9700 0.087 Uiso 1 1 calc R . .
C18 C 0.4692(4) 0.7276(4) 0.5971(4) 0.0651(9) Uani 1 1 d . . .
H18 H 0.5562 0.8119 0.6069 0.078 Uiso 1 1 calc R . .
C19 C 0.1638(4) 0.9462(4) 1.1237(4) 0.0759(11) Uani 1 1 d . . .
H19 H 0.1461 1.0272 1.1879 0.091 Uiso 1 1 calc R . .
C20 C 0.3853(4) 0.6167(4) 0.4646(4) 0.0708(10) Uani 1 1 d . . .
H20 H 0.4139 0.6257 0.3838 0.085 Uiso 1 1 calc R . .
C21 C 0.2574(4) 0.4906(4) 0.4513(3) 0.0643(9) Uani 1 1 d . . .
H21 H 0.2007 0.4149 0.3610 0.077 Uiso 1 1 calc R . .
C22 C 0.3797(4) 0.1078(4) 0.7434(4) 0.0700(10) Uani 1 1 d . . .
H22 H 0.4484 0.0627 0.7822 0.084 Uiso 1 1 calc R . .
C23 C 0.2936(4) 0.0430(4) 0.6004(4) 0.0728(10) Uani 1 1 d . . .
H23 H 0.3002 -0.0484 0.5427 0.087 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'
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
C2 C1 C5 119.3(3) . . ?
C2 C1 C4 120.9(3) . . ?
C5 C1 C4 119.7(3) . . ?
C1 C2 C9 119.6(3) . . ?
C1 C2 C3 123.6(3) . . ?
C9 C2 C3 116.8(3) . . ?
C15 C3 C7 118.6(3) . . ?
C15 C3 C2 120.2(3) . . ?
C7 C3 C2 121.1(3) . . ?
C8 C4 C10 118.9(3) . . ?
C8 C4 C1 120.2(3) . . ?
C10 C4 C1 120.9(3) . . ?
C11 C5 C6 117.3(3) . . ?
C11 C5 C1 122.8(3) . . ?
C6 C5 C1 119.9(3) . . ?
C13 C6 C16 122.2(3) . . ?
C13 C6 C5 118.7(3) . . ?
C16 C6 C5 119.2(3) . . ?
C14 C7 C3 119.0(3) . . ?
C14 C7 C12 121.4(3) . . ?
C3 C7 C12 119.4(3) . . ?
C18 C8 C4 121.1(3) . . ?
C13 C9 C2 121.0(3) . . ?
C21 C10 C4 119.0(3) . . ?
C21 C10 C12 121.8(3) . . ?
C4 C10 C12 118.8(3) . . ?
C17 C11 C5 121.8(3) . . ?
C10 C12 C7 107.7(2) . . ?
C9 C13 C6 121.4(3) . . ?
C23 C14 C7 121.5(3) . . ?
C22 C15 C3 121.1(3) . . ?
C19 C16 C6 121.6(3) . . ?
C11 C17 C19 119.7(4) . . ?
C20 C18 C8 120.1(3) . . ?
C16 C19 C17 120.4(3) . . ?
C18 C20 C21 119.5(3) . . ?
C10 C21 C20 121.3(3) . . ?
C23 C22 C15 120.0(3) . . ?
C22 C23 C14 119.8(3) . . ?
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 C2 1.381(4) . ?
C1 C5 1.435(4) . ?
C1 C4 1.487(4) . ?
C2 C9 1.420(4) . ?
C2 C3 1.485(4) . ?
C3 C15 1.392(4) . ?
C3 C7 1.405(4) . ?
C4 C8 1.390(4) . ?
C4 C10 1.394(4) . ?
C5 C11 1.415(4) . ?
C5 C6 1.418(4) . ?
C6 C13 1.397(5) . ?
C6 C16 1.409(4) . ?
C7 C14 1.379(4) . ?
C7 C12 1.503(4) . ?
C8 C18 1.375(4) . ?
C9 C13 1.361(4) . ?
C10 C21 1.384(4) . ?
C10 C12 1.503(4) . ?
C11 C17 1.372(4) . ?
C14 C23 1.375(4) . ?
C15 C22 1.375(4) . ?
C16 C19 1.346(5) . ?
C17 C19 1.393(4) . ?
C18 C20 1.364(4) . ?
C20 C21 1.386(4) . ?
C22 C23 1.369(4) . ?
