A cytochrome c-urea functionalized dipeptide conjugate: an efficient HBD framework to synthesize 4H-pyrans via one-pot multicomponent reaction
Saini, Sanjeev; Mayank,; Kaur, Navneet; Singh, Narinder; Green Chemistry 22 (2020) 956–968; doi:10.1039/C9GC03512E

data_7239670
_publ_section_title
;
 A cytochrome c-urea functionalized dipeptide conjugate: an efficient HBD
 framework to synthesize 4H-pyrans via one-pot multicomponent reaction
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              956
_journal_page_last               968
_journal_paper_doi               10.1039/C9GC03512E
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C16 H13 N3 O4'
_chemical_formula_sum            'C16 H13 N3 O4'
_chemical_formula_weight         311.30
_chemical_name_systematic
2-amino-4-(3-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2018-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-01 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                70.923(2)
_cell_angle_beta                 76.940(2)
_cell_angle_gamma                75.474(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0134(4)
_cell_length_b                   9.0528(4)
_cell_length_c                   9.6602(5)
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_cell_measurement_temperature    273(2)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_device_type  'APEXII Kappa CCD (Bruker)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0241
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       needle
_exptl_crystal_F_000             324.1788
_exptl_crystal_preparation       'slow evaporation'
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_refine_ls_number_reflns         3514
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_refine_ls_restrained_S_all      1.0960
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.2263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2855
_reflns_number_total             3514
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9gc03512e2.cif
_cod_data_source_block           123_a
_cod_depositor_comments
;Adding full bibliography for 7239670.cif.

 Adding full bibliography for 7239670.cif.
;
_cod_database_code               7239670
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'