Disubstituted 2-phenyl-benzopyranopyrimidine derivatives as a new type of highly selective ligands for telomeric G-quadruplex DNA.
Wu, Wei-Bin; Chen, Shu-Han; Hou, Jin-Qiang; Tan, Jia-Heng; Ou, Tian-Miao; Huang, Shi-Liang; Li, Ding; Gu, Lian-Quan; Huang, Zhi-Shu; Organic & biomolecular chemistry 9 (2011) 2975–2986; doi:10.1039/c0ob00921k

data_7151779
_publ_section_title
;
 Disubstituted 2-phenyl-benzopyranopyrimidine derivatives as a new type
 of highly selective ligands for telomeric G-quadruplex DNA.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2975
_journal_page_last               2986
_journal_paper_doi               10.1039/c0ob00921k
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C24 H25 N5 O3, C H Cl3'
_chemical_formula_sum            'C25 H26 Cl3 N5 O3'
_chemical_formula_weight         550.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                83.548(2)
_cell_angle_beta                 72.050(2)
_cell_angle_gamma                67.759(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2025(3)
_cell_length_b                   11.0726(3)
_cell_length_c                   14.1584(4)
_cell_measurement_reflns_used    12953
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      68.1263
_cell_measurement_theta_min      3.2785
_cell_volume                     1270.33(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
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OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -71.00 21.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -42.7034 37.0000 60.0000 92

2 omega -118.00 -19.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -42.7034 -37.0000 -120.0000 99

3 omega 8.00 90.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 42.7034 -125.0000 -180.0000 82

4 omega -109.00 -83.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -95.0000 125.0000 -90.0000 26

5 omega -35.00 -10.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -95.0000 93.0000 159.0000 25

6 omega -113.00 -62.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -95.0000 125.0000 30.0000 51

7 omega -120.00 -94.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -95.0000 125.0000 -180.0000 26

8 omega 15.00 112.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -93.0000 -159.0000 97

9 omega 27.00 77.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -45.0000 -180.0000 50

10 omega 50.00 142.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -15.0000 -120.0000 92

11 omega 26.00 51.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -45.0000 120.0000 25

12 omega 26.00 76.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -45.0000 60.0000 50

13 omega 26.00 75.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -45.0000 0.0000 49

14 omega 58.00 140.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 15.0000 -60.0000 82

15 omega 36.00 70.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -45.0000 -60.0000 34

16 omega 87.00 139.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -15.0000 0.0000 52

17 omega 26.00 64.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -15.0000 0.0000 38

18 omega 76.00 122.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -77.0000 60.0000 46

19 omega 21.00 133.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 -77.0000 -60.0000 112

20 omega 128.00 154.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 125.0000 30.0000 26

21 omega -121.00 -9.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -42.7034 -77.0000 0.0000 112

22 omega -118.00 -13.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -42.7034 -37.0000 30.0000 105

23 omega -120.00 -73.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -42.7034 -125.0000 150.0000 47

24 omega -121.00 -9.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -42.7034 -77.0000 150.0000 112

25 omega -174.00 -98.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -95.0000 -77.0000 -120.0000 76

26 omega -174.00 -61.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -95.0000 -77.0000 -180.0000 113

27 omega -174.00 -61.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -95.0000 -77.0000 120.0000 113

28 omega 72.00 174.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 45.0000 -30.0000 102

29 omega 52.00 178.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 100.0000 15.0000 90.0000 126
;
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0680547
_diffrn_orient_matrix_UB_12      0.1464752
_diffrn_orient_matrix_UB_13      0.0251965
_diffrn_orient_matrix_UB_21      0.1041903
_diffrn_orient_matrix_UB_22      0.0259732
_diffrn_orient_matrix_UB_23      -0.1027492
_diffrn_orient_matrix_UB_31      -0.1421335
_diffrn_orient_matrix_UB_32      0.0215862
_diffrn_orient_matrix_UB_33      -0.0434744
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16614
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.584
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.49487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.4855P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                4269
_reflns_number_total             4645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00921k.txt
_cod_data_source_block           6d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1270.33(6)
_cod_database_code               7151779