#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:18:55 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257996 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240782.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_7240782
loop_
_publ_author_name
'Wang, Zhan-Yong'
'Yang, Ting'
'Chen, Rongxiang'
'Ma, Xueji'
'Liu, Huan'
'Wang, Kai-Kai'
_publ_section_title
;
 1,3-Dipolar cycloaddition of isatin N,N′-cyclic azomethine imines
 with α,β-unsaturated aldehydes catalyzed by DBU in water
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              24288
_journal_page_last               24292
_journal_paper_doi               10.1039/D0RA03806G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C27 H23 N3 O3'
_chemical_formula_weight         437.48
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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
;
2020-03-21 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.700(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.47(2)
_cell_length_b                   8.542(6)
_cell_length_c                   16.198(12)
_cell_measurement_reflns_used    774
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.11
_cell_measurement_theta_min      2.47
_cell_volume                     4333(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10555
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0517
_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)+(0.0100P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                1830
_reflns_number_total             3795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra03806g2.cif
_cod_data_source_block           a
_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 'Monoclinic' was changed to
'monoclinic' 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 7240781--7240782.cif.
;
_cod_original_cell_volume        4332(5)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7240782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.19277(6) 0.2620(2) 0.08895(12) 0.0633(6) Uani 1 1 d . . .
O2 O 0.32338(6) 0.0501(2) 0.22698(13) 0.0731(6) Uani 1 1 d . . .
O3 O 0.23388(6) -0.1014(2) 0.32875(12) 0.0719(6) Uani 1 1 d . . .
H3B H 0.2577 -0.1278 0.3493 0.108 Uiso 1 1 calc R . .
N1 N 0.22388(7) -0.0656(2) 0.14154(14) 0.0510(6) Uani 1 1 d . . .
N2 N 0.25123(6) 0.0093(2) 0.20197(13) 0.0505(6) Uani 1 1 d U . .
C1 C 0.09451(9) 0.2553(3) -0.07787(18) 0.0546(7) Uani 1 1 d . . .
C2 C 0.06523(10) 0.2189(4) -0.02419(19) 0.0715(9) Uani 1 1 d . . .
H2A H 0.0737 0.1605 0.0230 0.086 Uiso 1 1 calc R . .
C3 C 0.02347(11) 0.2667(4) -0.0385(2) 0.0882(11) Uani 1 1 d . . .
H3A H 0.0040 0.2408 -0.0010 0.106 Uiso 1 1 calc R . .
C4 C 0.01048(12) 0.3517(4) -0.1072(3) 0.0951(12) Uani 1 1 d . . .
H4A H -0.0179 0.3827 -0.1176 0.114 Uiso 1 1 calc R . .
C5 C 0.03955(13) 0.3911(5) -0.1607(3) 0.1042(13) Uani 1 1 d . . .
H5A H 0.0310 0.4511 -0.2073 0.125 Uiso 1 1 calc R . .
C6 C 0.08108(10) 0.3437(4) -0.1469(2) 0.0720(9) Uani 1 1 d . . .
H6A H 0.1004 0.3712 -0.1842 0.086 Uiso 1 1 calc R . .
C7 C 0.14088(9) 0.2093(4) -0.06461(18) 0.0636(8) Uani 1 1 d . . .
H7A H 0.1491 0.1621 -0.1151 0.076 Uiso 1 1 calc R . .
H7B H 0.1580 0.3029 -0.0539 0.076 Uiso 1 1 calc R . .
N3 N 0.15033(7) 0.1005(3) 0.00344(14) 0.0520(6) Uani 1 1 d . . .
C9 C 0.17569(8) 0.1359(4) 0.07388(17) 0.0482(7) Uani 1 1 d . . .
C10 C 0.17938(8) -0.0117(3) 0.12859(16) 0.0455(7) Uani 1 1 d . . .
C11 C 0.15386(8) -0.1279(3) 0.07601(17) 0.0470(7) Uani 1 1 d . . .
C12 C 0.13700(8) -0.0567(3) 0.00348(17) 0.0497(7) Uani 1 1 d . . .
C13 C 0.11062(9) -0.1342(4) -0.05557(19) 0.0662(9) Uani 1 1 d . . .
H13A H 0.0992 -0.0848 -0.1039 0.079 Uiso 1 1 calc R . .
C14 C 0.10197(9) -0.2888(4) -0.0397(2) 0.0755(10) Uani 1 1 d . . .
H14A H 0.0844 -0.3452 -0.0785 0.091 Uiso 1 1 calc R . .
C15 C 0.11854(10) -0.3617(4) 0.0317(2) 0.0717(9) Uani 1 1 d . . .
H15A H 0.1119 -0.4661 0.0405 0.086 Uiso 1 1 calc R . .
C16 C 0.14476(9) -0.2833(3) 0.09038(19) 0.0587(8) Uani 1 1 d . . .
H16A H 0.1561 -0.3333 0.1386 0.070 Uiso 1 1 calc R . .
C17 C 0.16274(8) 0.0140(3) 0.21455(15) 0.0496(7) Uani 1 1 d . . .
H17A H 0.1608 -0.0892 0.2403 0.060 Uiso 1 1 calc R . .
C18 C 0.11792(8) 0.0825(4) 0.20419(16) 0.0517(7) Uani 1 1 d . . .
C19 C 0.08293(10) -0.0152(4) 0.19453(18) 0.0692(9) Uani 1 1 d . . .
H19A H 0.0868 -0.1231 0.1961 0.083 Uiso 1 1 calc R . .
C20 C 0.04204(10) 0.0459(6) 0.1825(2) 0.0864(11) Uani 1 1 d . . .
H20A H 0.0186 -0.0210 0.1759 0.104 Uiso 1 1 calc R . .
C21 C 0.03604(11) 0.2037(6) 0.1802(2) 0.0875(12) Uani 1 1 d . . .
H21A H 0.0086 0.2444 0.1713 0.105 Uiso 1 1 calc R . .
C22 C 0.07003(12) 0.3014(5) 0.1907(2) 0.0815(10) Uani 1 1 d . . .
H22A H 0.0657 0.4091 0.1897 0.098 Uiso 1 1 calc R . .
C23 C 0.11101(9) 0.2424(4) 0.20294(17) 0.0650(8) Uani 1 1 d . . .
H23A H 0.1341 0.3106 0.2104 0.078 Uiso 1 1 calc R . .
C24 C 0.19369(8) 0.1108(3) 0.27121(17) 0.0534(7) Uani 1 1 d . . .
H24A H 0.1960 0.2146 0.2478 0.064 Uiso 1 1 calc R . .
H24B H 0.1827 0.1217 0.3248 0.064 Uiso 1 1 calc R . .
C25 C 0.23714(8) 0.0374(3) 0.28277(18) 0.0568(8) Uani 1 1 d U . .
H25A H 0.2571 0.1092 0.3139 0.068 Uiso 1 1 calc R . .
C26 C 0.24773(9) -0.0925(3) 0.07705(19) 0.0613(8) Uani 1 1 d . . .
H26A H 0.2369 -0.1311 0.0255 0.074 Uiso 1 1 calc R . .
C27 C 0.28865(9) -0.0562(4) 0.0978(2) 0.0653(9) Uani 1 1 d . . .
H27A H 0.3108 -0.0700 0.0646 0.078 Uiso 1 1 calc R . .
C28 C 0.29254(9) 0.0077(3) 0.1799(2) 0.0565(8) 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'
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
_geom_angle_publ_flag
C25 O3 H3B 109.5 . . ?
C26 N1 N2 105.5(2) . . ?
C26 N1 C10 122.2(2) . . ?
N2 N1 C10 118.0(2) . . ?
C28 N2 N1 110.2(2) . . ?
C28 N2 C25 128.2(2) . . ?
N1 N2 C25 119.3(2) . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 C7 123.8(3) . . ?
C6 C1 C7 118.2(3) . . ?
C1 C2 C3 121.3(3) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6A 119.8 . . ?
C1 C6 H6A 119.8 . . ?
N3 C7 C1 113.5(2) . . ?
N3 C7 H7A 108.9 . . ?
C1 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 N3 C12 111.2(2) . . ?
C9 N3 C7 123.6(2) . . ?
C12 N3 C7 125.0(2) . . ?
O1 C9 N3 125.2(3) . . ?
O1 C9 C10 127.1(3) . . ?
N3 C9 C10 107.8(2) . . ?
N1 C10 C11 109.0(2) . . ?
N1 C10 C9 110.8(2) . . ?
C11 C10 C9 102.2(2) . . ?
N1 C10 C17 108.6(2) . . ?
C11 C10 C17 113.4(2) . . ?
C9 C10 C17 112.8(2) . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 C10 109.4(2) . . ?
C16 C11 C10 130.7(3) . . ?
C13 C12 C11 122.3(3) . . ?
C13 C12 N3 128.3(3) . . ?
C11 C12 N3 109.4(2) . . ?
C12 C13 C14 116.7(3) . . ?
C12 C13 H13A 121.7 . . ?
C14 C13 H13A 121.7 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C11 118.3(3) . . ?
C15 C16 H16A 120.9 . . ?
C11 C16 H16A 120.9 . . ?
C24 C17 C18 113.0(2) . . ?
C24 C17 C10 111.5(2) . . ?
C18 C17 C10 110.3(2) . . ?
C24 C17 H17A 107.2 . . ?
C18 C17 H17A 107.2 . . ?
C10 C17 H17A 107.2 . . ?
C19 C18 C23 118.3(3) . . ?
C19 C18 C17 120.1(3) . . ?
C23 C18 C17 121.6(3) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
C25 C24 C17 111.8(2) . . ?
C25 C24 H24A 109.3 . . ?
C17 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C17 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O3 C25 N2 112.6(2) . . ?
O3 C25 C24 107.7(2) . . ?
N2 C25 C24 108.4(2) . . ?
O3 C25 H25A 109.4 . . ?
N2 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C27 C26 N1 111.0(3) . . ?
C27 C26 H26A 124.5 . . ?
N1 C26 H26A 124.5 . . ?
C26 C27 C28 108.3(3) . . ?
C26 C27 H27A 125.8 . . ?
C28 C27 H27A 125.8 . . ?
O2 C28 N2 122.8(3) . . ?
O2 C28 C27 132.7(3) . . ?
N2 C28 C27 104.4(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
O1 C9 1.217(3) . ?
O2 C28 1.228(3) . ?
O3 C25 1.410(3) . ?
O3 H3B 0.8200 . ?
N1 C26 1.365(3) . ?
N1 N2 1.393(3) . ?
N1 C10 1.469(3) . ?
N2 C28 1.382(3) . ?
N2 C25 1.443(3) . ?
C1 C2 1.364(4) . ?
C1 C6 1.380(4) . ?
C1 C7 1.506(4) . ?
C2 C3 1.374(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.357(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.363(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 N3 1.450(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N3 C9 1.360(3) . ?
N3 C12 1.407(3) . ?
C9 C10 1.539(4) . ?
C10 C11 1.490(4) . ?
C10 C17 1.551(3) . ?
C11 C12 1.381(4) . ?
C11 C16 1.382(4) . ?
C12 C13 1.373(4) . ?
C13 C14 1.378(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.370(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.370(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C24 1.515(3) . ?
C17 C18 1.521(3) . ?
C17 H17A 0.9800 . ?
C18 C19 1.378(4) . ?
C18 C23 1.382(4) . ?
C19 C20 1.384(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.361(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.354(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.380(4) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.499(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9800 . ?
C26 C27 1.335(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.431(4) . ?
C27 H27A 0.9300 . ?
