Synthesis of 3-[(coumarinyl)carbonyl]-3a,8b-dihyroindeno[1,2-b]pyrrole-4(1H)-ones and their conversion to coumarin bearing spiro[isobenzofuran-1,2′-pyrrole] moiety compounds via oxidative cleavage reaction
Alizadeh, Abdolali; Ghanbaripour, Rashid; Feizabadi, Masoumeh; Zhu, Long-Guan; Dusek, Michal; RSC Adv. 5 (2015) 80518–; doi:10.1039/C5RA15405G

data_7222282
_publ_section_title
;
 Synthesis of
 3-[(coumarinyl)carbonyl]-3a,8b-dihyroindeno[1,2-b]pyrrole-4(1H)-ones and
 their conversion to coumarin bearing
 spiro[isobenzofuran-1,2&#x2032;-pyrrole] moiety compounds via oxidative
 cleavage reaction
;
_journal_issue                   98
_journal_name_full               'RSC Adv.'
_journal_page_first              80518
_journal_paper_doi               10.1039/C5RA15405G
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C29 H19 N O6'
_chemical_formula_weight         477.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.055(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2256(2)
_cell_length_b                   12.7218(3)
_cell_length_c                   16.4454(3)
_cell_measurement_reflns_used    19600
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      67.08
_cell_measurement_theta_min      4.33
_cell_volume                     2287.86(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    Diamond
_computing_structure_refinement  Jana2006
_computing_structure_solution
;
Superflip, version February 2014
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.011
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37832
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         4.35
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3862
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.429
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.79
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    171
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.0306
_refine_ls_shift/su_mean         0.0054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025000002I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                3643
_reflns_number_total             4060
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5ra15405g2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C29 H19 N1 O6'
_cod_database_code               7222282